NIST 07121416073D 1 1.00000 -723.01137 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 27 0 0 0 0 0 0 0 0999 V2000 2.2952 2.9699 -0.1633 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9335 3.9069 -0.2168 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6210 1.8389 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 1.8462 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4575 0.6326 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5066 0.5985 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5717 3.0413 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6866 0.6831 -0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6884 -0.6317 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -0.6549 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 0.6146 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9588 3.0217 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4283 -1.8218 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 -1.9172 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6346 1.7991 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7888 -3.0495 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 -3.0896 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 3.9925 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4635 -0.3184 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5119 3.9546 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5103 -1.7411 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4331 -1.9927 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7203 1.7711 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3653 -3.9680 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1285 -4.0435 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 2 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 11 2 0 0 0 0 6 4 1 0 0 0 0 7 4 2 0 0 0 0 7 18 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 6 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 7 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 10 2 0 0 0 0 14 22 1 0 0 0 0 15 12 2 0 0 0 0 15 23 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 14 1 0 0 0 0 17 25 1 0 0 0 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. > 2014-07-12 > 7509-44-6 > B3LYP/6-31G* > 3.8593 debye > -723.011366089 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 49.1501 1.1947 87.5542 0.8650 106.4657 0.3564 122.0934 0.1368 145.2675 0.6264 244.6504 0.4244 255.9525 0.2221 308.0990 1.9197 322.7298 5.7015 380.8719 2.2278 397.3206 3.4362 431.3520 0.4138 443.4699 2.4205 444.6561 0.0963 480.0504 1.5683 505.5096 1.9244 560.2058 0.0943 575.8327 0.8840 588.0995 0.1598 631.5092 3.5569 681.8814 4.7712 694.8159 1.5409 696.7937 6.4524 737.3201 13.4255 764.2551 75.1159 793.4286 12.1845 794.1761 1.8857 798.6616 0.0515 873.9835 0.6345 889.5348 0.0201 932.5429 18.6896 934.2914 0.4734 969.6827 0.9885 980.5747 0.0279 1003.4064 0.1537 1021.0511 1.9143 1053.3101 13.2478 1078.6819 3.8380 1094.6737 0.2602 1129.1337 9.6740 1154.0084 0.3238 1198.0457 0.5364 1205.7881 1.2407 1224.2651 9.7185 1270.7555 19.1629 1299.4253 50.2575 1316.6347 46.0889 1338.2724 146.5236 1358.8876 18.2464 1374.1118 13.0102 1382.8612 57.3526 1483.1022 7.5519 1496.3209 13.9873 1532.3622 24.8242 1538.5626 36.8812 1612.1066 5.9160 1631.4106 7.5274 1656.7793 20.6882 1661.8826 41.2330 1723.2985 227.2895 2227.9265 725.4548 3186.4847 3.3869 3189.7855 4.2932 3197.5105 8.6881 3206.1661 30.0564 3210.9574 10.6407 3218.5820 6.1203 3228.6445 8.0668 3233.9071 26.8385 > 0.67513 GHz 0.48531 GHz 0.28235 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$