FILENAME: FORMULA: C7H9N MASS: 107.1531 EXACT MASS: 107.0734993 INTERATOMIC DISTANCES C 1 C 2 C 3 N 4 C 5 C 6 ------------------------------------------------------------------ C 1 0.0000 C 2 1.3921 0.0000 C 3 2.3844 1.3848 0.0000 N 4 2.7971 2.4116 1.3496 0.0000 C 5 2.3817 2.7256 2.2992 1.3524 0.0000 C 6 1.3970 2.4118 2.7415 2.4261 1.3917 0.0000 C 7 2.5301 3.8010 4.2432 3.7902 2.5217 1.5023 C 8 3.3682 4.5858 5.0270 4.5579 3.3437 2.5125 H 9 1.0863 2.1477 3.3716 3.8833 3.3792 2.1633 H 10 2.1617 1.0840 2.1492 3.3821 3.8091 3.4028 H 11 3.3823 2.1567 1.0864 2.0613 3.2637 3.8271 H 12 3.3840 3.8115 3.2591 2.0572 1.0871 2.1647 H 13 3.3627 4.5038 4.7048 3.9980 2.6697 2.1349 H 14 2.6733 4.0351 4.7409 4.5195 3.3626 2.1365 H 15 3.7923 4.8039 4.9725 4.3115 3.1636 2.7805 H 16 4.3146 5.5984 6.0737 5.5577 4.2828 3.4557 H 17 3.2083 4.3851 5.0303 4.8246 3.7889 2.7959 C 7 C 8 H 9 H 10 H 11 H 12 ------------------------------------------------------------------ C 7 0.0000 C 8 1.5208 0.0000 H 9 2.7580 3.4622 0.0000 H 10 4.6882 5.4133 2.4893 0.0000 H 11 5.3282 6.0787 4.2880 2.4967 0.0000 H 12 2.7555 3.4299 4.3055 4.8943 4.1126 0.0000 H 13 1.0969 2.1531 3.7170 5.4606 5.7571 2.5161 H 14 1.0968 2.1530 2.5075 4.7574 5.8131 3.7257 H 15 2.1741 1.0952 4.1293 5.7077 5.9627 3.0354 H 16 2.1578 1.0948 4.2643 6.3982 7.1368 4.2176 H 17 2.1728 1.0952 3.0870 5.0539 6.0417 4.1160 H 13 H 14 H 15 H 16 H 17 ------------------------------------------------------- H 13 0.0000 H 14 1.7514 0.0000 H 15 2.5261 3.0741 0.0000 H 16 2.4693 2.4817 1.7719 0.0000 H 17 3.0728 2.5114 1.7713 1.7719 0.0000 ATOMIC CHARGES C 1 -0.0557178368 C 2 -0.0433384549 C 3 0.0275693384 N 4 -0.2629890882 C 5 0.0307113126 C 6 -0.0295215147 C 7 -0.0290932001 C 8 -0.0612183001 H 9 0.0621206630 H 10 0.0632733184 H 11 0.0829334387 H 12 0.0832114770 H 13 0.0310973705 H 14 0.0310973705 H 15 0.0232880353 H 16 0.0232880353 H 17 0.0232880353 BOND ANGLES 2 1 6 Car Car Car 119.707 2 1 9 Car Car H 119.619 6 1 9 Car Car H 120.674 1 2 3 Car Car Car 118.327 1 2 10 Car Car H 121.122 3 2 10 Car Car H 120.550 2 3 4 Car Car Nar 123.751 2 3 11 Car Car H 121.078 4 3 11 Nar Car H 115.171 3 4 5 Car Nar Car 116.621 4 5 6 Nar Car Car 124.272 4 5 12 Nar Car H 114.537 6 5 12 Car Car H 121.190 1 6 5 Car Car Car 117.313 1 6 7 Car Car C3 121.503 5 6 7 Car Car C3 121.182 6 7 8 Car C3 C3 112.422 6 7 13 Car C3 H 109.457 6 7 14 Car C3 H 109.587 8 7 13 C3 C3 H 109.610 8 7 14 C3 C3 H 109.608 13 7 14 H C3 H 105.950 7 8 15 C3 C3 H 111.381 7 8 16 C3 C3 H 110.101 7 8 17 C3 C3 H 111.279 15 8 16 H C3 H 108.011 15 8 17 H C3 H 107.931 16 8 17 H C3 H 108.009 TORSION ANGLES 6 1 2 3 -0.293 6 1 2 10 179.412 9 1 2 3 179.988 9 1 2 10 -0.307 2 1 6 5 0.939 2 1 6 7 -179.556 9 1 6 5 -179.344 9 1 6 7 0.160 1 2 3 4 -0.444 1 2 3 11 179.519 10 2 3 4 179.849 10 2 3 11 -0.188 2 3 4 5 0.460 11 3 4 5 -179.505 3 4 5 6 0.269 3 4 5 12 -179.999 4 5 6 1 -0.961 4 5 6 7 179.533 12 5 6 1 179.324 12 5 6 7 -0.182 1 6 7 8 -90.694 1 6 7 13 147.246 1 6 7 14 31.457 5 6 7 8 88.791 5 6 7 13 -33.269 5 6 7 14 -149.058 6 7 8 15 -59.139 6 7 8 16 -178.931 6 7 8 17 61.345 13 7 8 15 62.835 13 7 8 16 -56.957 13 7 8 17 -176.681 14 7 8 15 178.722 14 7 8 16 58.930 14 7 8 17 -60.794