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{\bf Table IV}. Geometries of methylamine and its protonated from by
different methods.
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\begin{minipage}[t]{11in}
\begin{tabular*}{10in}[t]{lrrrrrrrrrrrrrr}
\hline
\\
\multicolumn{1}{c}{\ \ \ } & \multicolumn{7}{c}{CH$_3$NH$_2$} & \multicolumn{1}{c}{\ \ \ }
& \multicolumn{6}{c}{CH$_3$NH$_3^+$} \\
\\
\hline
\multicolumn{1}{c}{Variable\footnote{I--J bond length in \AA; I--J--K bond angle in deg; I--J--K--L torsional angle
in deg. Atom numbering in Fig 1.}}
& \multicolumn{1}{c}{RHF/6d\footnote{Methods as in Table I}}
& \multicolumn{1}{c}{MP2/6d}
& \multicolumn{1}{c}{DMol}
& \multicolumn{1}{c}{DG/L}
& \multicolumn{1}{c}{DN/L}
& \multicolumn{1}{c}{DN/N}
& \multicolumn{1}{c}{Exp.\footnote{Methylamine gas phase geometry
taken from ref. 24.}}
& \multicolumn{1}{c}{\ \ \ \ }
& \multicolumn{1}{c}{RHF/6d}
& \multicolumn{1}{c}{MP2/6d}
& \multicolumn{1}{c}{DMol}
& \multicolumn{1}{c}{DG/L}
& \multicolumn{1}{c}{DN/L}
& \multicolumn{1}{c}{DN/N}\\
\hline
C1--N2           &      1.456&      1.468&      1.454&      1.449&      1.449&      1.473&  1.471&&      1.507&      1.509&      1.489&      1.490&      1.490&      1.518\\
C1--H3           &      1.092&      1.097&      1.113&      1.114&      1.114&      1.110&  1.099&&      1.079&      1.086&      1.102&      1.100&      1.100&      1.096\\
C1--H4           &      1.085&      1.091&      1.105&      1.105&      1.105&      1.101&  1.099&&      1.079&      1.086&      1.102&      1.100&      1.099&      1.095\\
C1--H5           &      1.085&      1.091&      1.105&      1.105&      1.105&      1.101&  1.099&&      1.079&      1.086&      1.102&      1.100&      1.100&      1.096\\
N2--H6           &      1.000&      1.015&      1.032&      1.024&      1.024&      1.024&  1.010&&      1.010&      1.024&      1.042&      1.037&      1.037&      1.033\\
N2--H7           &      1.000&      1.015&      1.032&      1.024&      1.024&      1.024&  1.010&&      1.010&      1.024&      1.041&      1.037&      1.037&      1.033\\
N2--H8           &           &           &           &           &           &           &       &&      1.010&      1.024&      1.042&      1.037&      1.037&      1.034\\
H5--C1--H4       &    107.368&    107.464&    106.758&    106.051&    106.245&    106.969&  108.0&&    110.730&    110.833&    110.200&    109.972&    109.904&    110.582\\
H5--C1--H3       &    108.015&    108.156&    107.711&    107.407&    107.368&    107.754&  108.0&&    110.729&    110.833&    110.211&    109.973&    109.905&    110.568\\
H5--C1--N2       &    109.322&    108.872&    109.163&    109.630&    109.549&    109.071&  109.4&&    108.180&    108.070&    108.730&    108.955&    109.060&    108.325\\
H4--C1--H3       &    108.021&    108.151&    107.711&    107.410&    107.377&    107.761&  108.0&&    110.730&    110.839&    110.196&    109.982&    109.876&    110.628\\
H4--C1--N2       &    109.322&    108.866&    109.165&    109.639&    109.553&    109.067&  109.4&&    108.182&    108.071&    108.728&    108.965&    109.019&    108.251\\
H3--C1--N2       &    114.550&    115.077&    115.949&    116.206&    116.269&    115.865&  113.9&&    108.181&    108.071&    108.731&    108.966&    109.053&    108.398\\
H8--N2--H7       &           &           &           &           &           &           &       &&    107.553&    107.445&    107.131&    107.254&    107.218&    107.340\\
H8--N2--H6       &           &           &           &           &           &           &       &&    107.554&    107.445&    107.104&    107.275&    107.252&    107.362\\
H8--N2--C1       &           &           &           &           &           &           &       &&    111.326&    111.428&    111.722&    111.574&    111.589&    111.474\\
H7--N2--H6       &    107.413&    106.022&    105.826&    107.215&    107.293&    106.188&  107.1&&    107.558&    107.445&    107.131&    107.284&    107.211&    107.327\\
H7--N2--C1       &    110.913&    109.635&    109.839&    111.035&    111.186&    109.956&  110.3&&    111.324&    111.428&    111.743&    111.591&    111.666&    111.629\\
H6--N2--C1       &    110.919&    109.629&    109.820&    111.030&    111.181&    109.959&  110.3&&    111.326&    111.428&    111.722&    111.608&    111.640&    111.467\\
H5--C1--N2--H8   &           &           &           &           &           &           &       &&    179.983&    180.000& $-$179.980& $-$179.964& $-$179.957& $-$179.528\\
H5--C1--N2--H7   &     61.675&     63.557&     63.788&     62.399&     62.179&     63.460&       &&     59.986&     59.997&     60.003&     60.069&     60.059&     60.438\\
H5--C1--N2--H6   & $-$179.047&    179.556&    179.779& $-$178.421& $-$178.343& $-$179.962&       &&  $-$60.018&  $-$60.002&  $-$60.013&  $-$59.959&  $-$59.949&  $-$59.575\\
H4--C1--N2--H8   &           &           &           &           &           &           &       &&  $-$60.016&  $-$60.005&  $-$59.983&  $-$59.971&  $-$59.952&  $-$59.582\\
H4--C1--N2--H7   &    178.942& $-$179.573& $-$179.857&    178.436&    178.355&    179.961&       &&    179.987&    180.000&    180.000& $-$179.937& $-$179.935& $-$179.617\\
H4--C1--N2--H6   &  $-$61.780&  $-$63.573&  $-$63.867&  $-$62.383&  $-$62.167&  $-$63.461&       &&     59.983&     59.995&     59.983&     60.035&     60.056&     60.370\\
H3--C1--N2--H8   &           &           &           &           &           &           &       &&     59.985&     60.000&     60.008&     60.041&     60.015&     60.460\\
H3--C1--N2--H7   &  $-$59.687&  $-$58.013&  $-$58.033&  $-$59.577&  $-$59.726&  $-$58.286&       &&  $-$60.013&  $-$60.000&  $-$60.008&  $-$59.926&  $-$59.968&  $-$59.575\\
H3--C1--N2--H6   &     59.590&     57.986&     57.957&     59.604&     59.752&     58.292&       &&    179.983&    180.000&    179.975& $-$179.954& $-$179.977& $-$179.588\\
\\
\end{tabular*}
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}
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C1--N2           &     1.456&     1.468&     1.454&     1.449&  1.471&&  1.507&     1.509&     1.489&     1.490\\
C1--H3           &     1.092&     1.097&     1.113&     1.114&  1.099&&  1.079&     1.086&     1.102&     1.100\\
C1--H4           &     1.085&     1.091&     1.105&     1.105&  1.099&&  1.079&     1.086&     1.102&     1.100\\
C1--H5           &     1.085&     1.091&     1.105&     1.105&  1.099&&  1.079&     1.086&     1.102&     1.100\\
N2--H6           &     1.000&     1.015&     1.032&     1.024&  1.010&&  1.010&     1.024&     1.042&     1.037\\
N2--H7           &     1.000&     1.015&     1.032&     1.024&  1.010&&  1.010&     1.024&     1.041&     1.037\\
N2--H8           &          &          &          &          &       &&  1.010&     1.024&     1.042&     1.037\\
H5--C1--H4       &   107.368&   107.464&   106.758&   106.051&  108.0&&110.730&   110.833&   110.200&   109.972\\
H5--C1--H3       &   108.015&   108.156&   107.711&   107.407&  108.0&&110.729&   110.833&   110.211&   109.973\\
H5--C1--N2       &   109.322&   108.872&   109.163&   109.630&  109.4&&108.180&   108.070&   108.730&   108.955\\
H4--C1--H3       &   108.021&   108.151&   107.711&   107.410&  108.0&&110.730&   110.839&   110.196&   109.982\\
H4--C1--N2       &   109.322&   108.866&   109.165&   109.639&  109.4&&108.182&   108.071&   108.728&   108.965\\
H3--C1--N2       &   114.550&   115.077&   115.949&   116.206&  113.9&&108.181&   108.071&   108.731&   108.966\\
H8--N2--H7       &          &          &          &          &       &&107.553&   107.445&   107.131&   107.254\\
H8--N2--H6       &          &          &          &          &       &&107.554&   107.445&   107.104&   107.275\\
H8--N2--C1       &          &          &          &          &       &&111.326&   111.428&   111.722&   111.574\\
H7--N2--H6       &   107.413&   106.022&   105.826&   107.215&  107.1&&107.558&   107.445&   107.131&   107.284\\
H7--N2--C1       &   110.913&   109.635&   109.839&   111.035&  110.3&&111.324&   111.428&   111.743&   111.591\\
H6--N2--C1       &   110.919&   109.629&   109.820&   111.030&  110.3&&111.326&   111.428&   111.722&   111.608\\
H5--C1--N2--H8   &          &          &          &          &       &&179.983&   180.000&  -179.980&  -179.964\\
H5--C1--N2--H7   &    61.675&    63.557&    63.788&    62.399&       && 59.986&    59.997&    60.003&    60.069\\
H5--C1--N2--H6   &  -179.047&   179.556&   179.779&  -178.421&       &&-60.018&   -60.002&   -60.013&   -59.959\\
H4--C1--N2--H8   &          &          &          &          &       &&-60.016&   -60.005&   -59.983&   -59.971\\
H4--C1--N2--H7   &   178.942&  -179.573&  -179.857&   178.436&       &&179.987&   180.000&   180.000&  -179.937\\
H4--C1--N2--H6   &   -61.780&   -63.573&   -63.867&   -62.383&       && 59.983&    59.995&    59.983&    60.035\\
H3--C1--N2--H8   &          &          &          &          &       && 59.985&    60.000&    60.008&    60.041\\
H3--C1--N2--H7   &   -59.687&   -58.013&   -58.033&   -59.577&       &&-60.013&   -60.000&   -60.008&   -59.926\\
H3--C1--N2--H6   &    59.590&    57.986&    57.957&    59.604&       &&179.983&   180.000&   179.975&  -179.954\\
