NIST 06211416253D 1 1.00000 -731.37220 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 15 0 0 0 0 0 0 0 0999 V2000 86.1530 9.5651 0.0286 Cl 0 0 0 0 0 0 0 0 0 0 0 0 84.6059 9.0207 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 83.6168 8.4414 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 82.2543 8.0893 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 81.3393 7.3454 0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 83.8931 8.2771 1.4928 O 0 0 0 0 0 0 0 0 0 0 0 0 79.9714 7.0228 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 84.1531 9.8720 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 84.8349 8.2596 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 81.7823 9.0276 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 82.4056 7.5045 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 81.8362 6.4225 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 81.2197 7.9512 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 79.3386 6.4913 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 79.4403 7.9350 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 80.0672 6.3887 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 6 2 0 4 5 1 0 5 7 1 0 2 8 1 0 2 9 1 0 4 10 1 0 4 11 1 0 5 12 1 0 5 13 1 0 7 14 1 0 7 15 1 0 7 16 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. > 2014-06-21 > 19265-24-8 > B3LYP/6-31G* > 3.9723 debye > -731.372195731 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 23.7912 1.5902 47.4350 1.5314 94.5291 0.2618 129.1504 1.0150 237.6302 1.5001 246.4142 0.0505 310.6791 6.1075 374.9063 0.0420 456.3832 0.1371 661.1605 23.8334 721.8588 2.5736 774.3876 42.8054 816.7508 3.2512 867.7116 1.0387 918.3498 2.6125 933.5911 2.3368 1044.6140 34.6547 1058.8589 1.7471 1105.2539 2.4585 1147.4152 34.8950 1211.0140 1.1199 1272.2465 0.6458 1321.1654 19.7820 1339.4351 4.4619 1347.6799 6.5780 1415.4802 18.4172 1443.9169 1.2005 1472.2611 13.2372 1486.5368 11.4428 1518.3017 2.9979 1530.6605 6.6523 1536.6402 4.5282 1837.7085 100.7336 3016.4026 12.7284 3042.4316 26.2072 3044.7865 11.0861 3065.3970 16.8075 3082.9885 17.2404 3091.2678 1.5561 3115.3101 55.5480 3118.0639 37.5593 3132.8604 3.9433 > 8.14161 GHz 0.77741 GHz 0.72270 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$