remark goes here MASS NY 14.01 0.530 nitrile N (Howard et al.JCC,16,243,1995) CZ 12.010 0.360 same as c1 P 30.970 1.538 same as p4 O2 16.000 0.434 same as o NT 14.010 0.530 same as n3 CT 12.010 0.878 same as c3 H1 1.008 0.135 same as hc OS 16.000 0.465 same as os HC 1.008 0.135 same as hc BOND CY-NY 600.0 1.150 Howard et al JCC,16,243,1995 CZ-P 275.10 1.790 same as c1-p4 P -O2 456.40 1.503 same as o -p4 P -NT 341.10 1.697 same as n3-p4 P -OS 311.60 1.636 same as os-p4 NT-CT 320.60 1.470 same as c3-n3 CT-H1 337.30 1.092 same as c3-hc OS-CT 301.50 1.439 same as c3-os CT-CT 303.10 1.535 same as c3-c3 CT-HC 337.30 1.092 same as c3-hc ANGLE NY-CZ-P 71.5 177.28 HF/6-31G* CZ-P -O2 40.3 115.77 SOURCE3 CZ-P -NT 0.000 0.000 ATTN, need revision CZ-P -OS 0.000 0.000 ATTN, need revision P -NT-CT 57.295 113.625 Calculated with empirical approach P -OS-CT 77.600 117.480 same as c3-os-p4 O2-P -NT 42.500 113.270 same as n3-p4-o O2-P -OS 43.100 116.670 same as o -p4-os NT-P -OS 44.9 98.88 SOURCE3 NT-CT-H1 49.400 109.800 same as hc-c3-n3 CT-NT-CT 64.000 110.900 same as c3-n3-c3 H1-CT-H1 39.400 108.350 same as hc-c3-hc OS-CT-H1 50.900 108.700 same as hc-c3-os OS-CT-CT 67.800 108.420 same as c3-c3-os CT-CT-HC 46.400 110.050 same as c3-c3-hc H1-CT-CT 46.400 110.050 same as c3-c3-hc HC-CT-HC 39.400 108.350 same as hc-c3-hc DIHE N1-CZ-P -O2 6 18.000 180.000 2.000 N1-CZ-P -NT 4 9.000 0.000 2.000 N1-CZ-P -OS 3 0.750 0.000 3.000 JCC,7,(1986),230 CZ-P -NT-CT 1 2.100 180.000 2.000 same as X -n3-p4-X CZ-P -OS-CT 1 1.050 180.000 2.000 same as X -os-p4-X P -NT-CT-H1 1 0.300 0.000 3.000 same as X -c3-n3-X P -OS-CT-H1 1 0.383 0.000 3.000 same as X -c3-os-X P -OS-CT-CT 1 0.383 0.000 3.000 same as X -c3-os-X O2-P -NT-CT 1 2.100 180.000 2.000 same as X -n3-p4-X O2-P -OS-CT 1 1.050 180.000 2.000 same as X -os-p4-X NT-P -OS-CT 1 1.050 180.000 2.000 same as X -os-p4-X CT-NT-P -OS 1 2.100 180.000 2.000 same as X -n3-p4-X CT-NT-CT-H1 1 0.300 0.000 3.000 same as X -c3-n3-X OS-CT-CT-HC 1 0.156 0.000 3.000 same as X -c3-c3-X H1-CT-CT-HC 1 0.156 0.000 3.000 same as X -c3-c3-X IMPROPER NONBON N1 1.8240 0.1700 OPLS CZ 1.9080 0.0860 same as c1 P 2.1000 0.2000 same as p4 O2 1.6612 0.2100 same as o NT 1.8240 0.1700 same as n3 CT 1.9080 0.1094 same as c3 H1 1.4870 0.0157 same as hc OS 1.6837 0.1700 same as os HC 1.4870 0.0157 same as hc