BUTOXY LATEST UPDATE JULY 25 1991 NUMBER OF ATOMS: 14 ATOM NO. ATTACHED TO BOND DIHEDRAL BOND LENGTH MASS ANGLE ANGLE (DEGREES) (DEGREES) (ANGSTROM) (AMU) 1 0 0.00 0.00 0.000 1.008 2 1 0.00 0.00 1.090 12.000 3 2 109.47 60.00 1.090 1.008 4 2 109.47 -60.00 1.090 1.008 5 2 109.47 180.00 1.540 12.000 6 5 109.47 60.00 1.090 1.008 7 5 109.47 -60.00 1.090 1.008 8 5 109.47 180.00 1.540 12.000 9 8 109.47 60.00 1.090 1.008 10 8 109.47 -60.00 1.090 1.008 11 8 109.47 180.00 4.390 12.000 12 11 120.00 60.00 1.090 1.008 13 11 120.00 -60.00 1.090 1.008 14 11 120.00 180.00 1.230 16.000 CARTESIAN COORDINATES: ATOM MASS X Y Z 1 1.008 0.0000 0.0000 0.0000 2 12.000 1.0900 0.0000 0.0000 3 1.008 1.4533 0.5138 0.8900 4 1.008 1.4533 0.5138 -0.8900 5 12.000 1.6033 -1.4519 0.0000 6 1.008 1.2399 -1.9657 -0.8900 7 1.008 1.2399 -1.9657 0.8900 8 12.000 3.1433 -1.4519 0.0000 9 1.008 3.5066 -0.9381 0.8900 10 1.008 3.5066 -0.9381 -0.8900 11 12.000 4.6065 -5.5909 0.0000 12 1.008 4.3432 -6.2621 -0.8175 13 1.008 4.3432 -6.2621 0.8175 14 16.000 5.8158 -5.8157 0.0000 DISTANCES: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2 1.09 3 1.78 1.09 4 1.78 1.09 1.78 5 2.16 1.54 2.16 2.16 6 2.49 2.16 3.06 2.49 1.09 7 2.49 2.16 2.49 3.06 1.09 1.78 8 3.46 2.51 2.74 2.74 1.54 2.16 2.16 9 3.74 2.74 2.51 3.08 2.16 3.06 2.49 1.09 10 3.74 2.74 3.08 2.51 2.16 2.49 3.06 1.09 1.78 11 7.24 6.60 6.93 6.93 5.11 5.03 5.03 4.39 4.86 4.86 12 7.66 7.10 7.56 7.37 5.60 5.30 5.57 5.02 5.65 5.39 1.09 13 7.66 7.10 7.37 7.56 5.60 5.57 5.30 5.02 5.39 5.65 1.09 1.63 14 8.22 7.49 7.74 7.74 6.07 6.05 6.05 5.12 5.47 5.47 1.23 1.74 1.74 CARTESIAN COORDINATES IN PRINCIPAL AXES SYSTEM: ATOM MASS X Y Z 1 1.008 0.0000 -0.9406 4.2803 2 12.000 0.0000 -0.0593 3.6388 3 1.008 0.8900 0.5368 3.8405 4 1.008 -0.8900 0.5368 3.8405 5 12.000 0.0000 -0.4987 2.1629 6 1.008 -0.8900 -1.0949 1.9613 7 1.008 0.8900 -1.0949 1.9613 8 12.000 0.0000 0.7464 1.2566 9 1.008 0.8900 1.3425 1.4582 10 1.008 -0.8900 1.3425 1.4582 11 12.000 0.0000 -0.5062 -2.9509 12 1.008 -0.8175 -1.1141 -3.3386 13 1.008 0.8175 -1.1141 -3.3386 14 16.000 0.0000 0.3392 -3.8443 PRINCIPAL MOMENTS OF INERTIA (AMU ANGSTROM**2) 682.293 663.777 30.791 IM = (IA*IB*IC)**(1/3)= 240.699 CALCULATION OF HINDRANCES NUMBER OF ATOMS IN MOIETY A = 10 INDEX OF PIVOT ATOM IN A = 8 INDEX OF PIVOT ATOM IN B = 11 INDEXES OF ATOMS IN MOIETY A: INDEX MASS 1 1.0 2 12.0 3 1.0 4 1.0 5 12.0 6 1.0 7 1.0 8 12.0 9 1.0 10 1.0 ATOM MASS RADIUS 1 12.000 1.720 2 1.008 1.270 3 12.000 1.720 4 1.008 1.270 5 1.008 1.270 6 12.000 1.720 7 1.008 1.270 8 1.008 1.270 9 1.008 1.270 10 1.008 1.270 11 12.000 1.720 12 1.008 1.270 13 1.008 1.270 14 16.000 1.690 ******************** AS AN AVERAGE OVER THE EULER COORDINATE PHI TOTAL HINDRANCE ANGLE = 5.690 RADIANS = 326 DEGREES THE AVERAGE HINDRANCE (OVER PHI) IN THE EULER COORDINATE THETA IS 2.845 RADIANS = 163 DEGREES ******************** PRINCIPAL MOMENTS OF INERTIA AROUND PIVOT 138.616 129.698 18.498 (AMU ANGSTROM**2) ------------------------------------------- ROTATIONAL CONSTANT B FOR 2-DIMENSIONAL HINDERED ROTOR = 1.285E-01 CM-1 (COS THETA HINDRANCE TERM INCLUDED) ------------------------------------------- ------------------------------------------- ROTATIONAL CONSTANT B FOR 2-DIMENSIONAL FREE ROTOR = 1.257E-01 CM-1 ------------------------------------------- ***** ROTATION ABOUT OTHER PIVOT ATOM ***** ******************** MOIETIES ARE UNHINDERED ******************** PRINCIPAL MOMENTS OF INERTIA AROUND PIVOT 25.593 25.254 2.356 (AMU ANGSTROM**2) ------------------------------------------- ROTATIONAL CONSTANT B FOR 2-DIMENSIONAL FREE ROTOR = 6.628E-01 CM-1 ------------------------------------------- ROTATIONAL CONSTANT B FOR OVERALL TORSION = 8.062E+00 CM-1