NIST 08011214463D 1 1.00000 -628.10548 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 27 0 0 0 0 0 0 0 0999 V2000 6.9667 1.7447 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1612 0.4062 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6657 2.2378 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5046 -0.7527 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -1.9966 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6166 0.2948 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5660 1.4070 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2612 -1.1379 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6314 -1.3765 0.0722 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 0.1155 -0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6246 -2.1940 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0644 -0.4321 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7596 0.0578 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7304 -0.8876 0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 -0.4427 -0.1521 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8194 2.4013 -0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1673 0.0138 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5095 3.2799 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5758 -0.6011 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6732 -2.8229 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9976 1.2683 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 1.7872 -0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -2.2980 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4477 0.9274 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 -3.1650 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1925 -1.4763 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 9 15 1 0 13 14 1 0 14 15 2 0 1 2 1 0 2 12 2 0 12 13 1 0 13 7 2 0 7 3 1 0 1 3 2 0 4 5 1 0 5 11 2 0 11 8 1 0 8 10 2 0 10 6 1 0 4 6 2 0 1 16 1 0 2 17 1 0 3 18 1 0 4 19 1 0 5 20 1 0 6 21 1 0 7 22 1 0 9 23 1 0 10 24 1 0 11 25 1 0 12 26 1 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2012-08-01 > 136-35-6 > B3LYP/6-31G* > 0.9207 debye > -628.105482757 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.1078 0.0082 39.1257 0.3497 62.7329 0.2206 114.1246 0.1237 193.1994 7.5877 196.2148 8.6827 237.4898 0.0356 264.2086 0.3557 316.3851 0.5329 416.7047 0.0152 419.3813 9.6201 419.7573 3.2086 504.8787 3.8335 513.7187 1.4226 538.4646 3.7173 627.9786 15.9573 629.1549 71.9017 631.5221 1.1483 654.4476 39.8117 672.8698 1.9948 704.4724 15.5227 705.5359 35.1638 766.4002 34.3105 784.7882 42.0302 829.5845 1.0677 837.6440 0.1983 858.1326 0.0384 900.0846 5.4211 935.2828 4.9007 952.2526 0.2468 959.4771 0.0426 974.2384 0.0165 987.5483 0.5317 996.0109 0.4615 1013.2815 1.4108 1016.6262 0.2561 1051.7759 4.0057 1056.0413 0.3010 1109.1415 12.9122 1113.4010 4.1399 1190.2458 3.0079 1191.7420 0.6894 1193.9123 0.2814 1207.4939 36.6579 1229.2232 229.4970 1251.4070 1.4234 1285.9719 496.3338 1349.6325 37.4078 1360.1611 1.6105 1366.9483 0.0104 1372.3424 11.3751 1479.4169 16.2492 1498.8968 47.2669 1530.8069 60.9054 1534.7026 90.9739 1548.1899 4.4883 1572.3878 450.7130 1640.3286 2.0552 1649.5790 6.9304 1659.0930 0.0232 1664.7159 148.1886 3178.4028 11.1441 3182.9839 2.7289 3189.9086 0.4350 3192.2273 14.9306 3199.0499 26.3785 3205.7651 34.2785 3213.9884 33.4314 3215.6546 18.2367 3228.9189 4.0789 3241.1813 2.1764 3483.7890 8.9297 > 2.34539 GHz 0.22491 GHz 0.20525 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$