NIST 07171414083D 1 1.00000 -768.46155 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 1.5124 1.2483 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 0.2834 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3235 0.4023 -0.6686 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 -0.9844 0.7062 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9597 2.9707 0.7035 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 0.8739 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0236 -2.0533 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 1.0663 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 1.1281 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 0.4699 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0467 0.7991 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2920 0.2580 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 1.9194 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 -2.9696 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 -1.9452 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 -2.1124 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 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. > 2014-07-17 > 97-97-2 > B3LYP/6-31G* > 2.3975 debye > -768.461550379 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 58.0952 2.3600 85.8353 0.1553 121.1419 5.1358 152.4612 4.4365 164.7850 1.0339 197.1301 6.5456 281.7194 3.7148 351.2267 2.0846 361.2553 4.0886 513.0148 5.0901 556.8829 9.6541 766.8833 47.4902 841.4241 16.2585 1008.9874 27.8745 1031.3172 39.9047 1080.7072 9.4926 1132.7468 240.3212 1159.1646 129.8718 1184.0422 3.2404 1189.3459 9.1019 1206.8663 57.5016 1221.1345 40.7688 1258.1147 15.8534 1305.0082 12.3746 1400.6031 24.4584 1429.5188 32.2899 1493.4080 4.2406 1499.0269 7.4474 1507.4607 2.5489 1514.1457 4.0730 1519.2201 2.2723 1539.0212 4.3640 1543.6784 9.1683 2975.0679 34.0784 3009.5254 33.7510 3019.4170 81.3397 3087.5159 40.7490 3093.7749 40.9482 3125.7413 11.5613 3145.4838 26.6332 3153.4625 25.2650 3193.8687 4.4867 > 3.34911 GHz 1.31588 GHz 1.00461 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$