NIST 06221406523D 1 1.00000 -1551.18976 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 6.1439 0.7193 -1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6935 0.5233 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7730 0.9060 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1362 0.8013 -2.8637 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8023 0.5431 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1453 0.3268 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9161 0.8957 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4342 0.7158 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0061 -1.4634 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2002 -1.7676 -1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4304 -0.7705 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9334 -0.3634 -0.6152 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5357 0.7185 1.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8613 -1.3988 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8860 -2.6408 -2.9022 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.2970 -0.7016 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0906 -0.3848 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 1.0663 -2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2291 0.4250 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8499 1.0373 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7764 0.7156 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0485 -1.7608 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0413 -0.5230 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5020 -0.6317 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2608 -1.6512 -2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6557 0.1516 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 6 1 0 6 12 1 0 6 13 2 0 10 15 1 0 12 16 1 0 1 2 1 0 2 5 2 0 5 8 1 0 8 7 2 0 7 3 1 0 1 3 2 0 9 10 1 0 10 14 2 0 14 16 1 0 16 17 2 0 17 11 1 0 9 11 2 0 3 18 1 0 5 19 1 0 7 20 1 0 8 21 1 0 9 22 1 0 11 23 1 0 12 24 1 0 14 25 1 0 17 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. > 2014-06-22 > U306980 > B3LYP/6-31G* > 3.3824 debye > -1551.18975919 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.5794 0.2244 39.6923 1.3802 53.1104 3.0940 75.7856 2.5896 128.8330 1.2569 170.6276 2.5356 192.2385 0.6930 202.5107 2.8757 214.5532 0.2505 270.4769 0.9399 277.2497 0.5285 326.8410 5.1458 383.0595 1.9041 429.2591 3.2779 434.2605 17.6203 436.8413 4.3041 453.9616 1.3549 484.9761 4.6319 518.2656 6.3137 574.6505 17.5467 593.4605 30.5582 603.1082 44.0824 661.2222 5.9087 688.7422 12.7730 694.1912 6.1562 706.2096 6.8548 743.5830 24.1769 755.8718 26.8882 790.9132 25.8764 797.9500 25.0026 863.0737 23.9850 885.3349 10.7444 895.1546 31.9125 910.8587 8.2934 911.4546 7.4147 970.7398 1.6872 990.2612 1.6185 1000.2295 0.8367 1011.6992 7.4362 1049.8084 31.8710 1072.9242 11.3418 1108.1473 22.8648 1132.4558 40.6357 1150.9154 7.2399 1152.9603 18.9498 1198.0884 2.3431 1202.4642 1.1174 1259.7599 30.3746 1278.4478 66.7262 1303.6537 59.9797 1337.7941 3.8543 1343.0266 103.5596 1362.8012 69.8513 1451.8185 69.0902 1476.9318 36.4979 1511.8943 9.8764 1529.8600 202.9857 1587.6117 305.1868 1619.7324 2.0125 1646.9069 251.9762 1650.1346 10.5528 1655.0507 48.8501 1760.1396 198.0602 3198.9697 2.5651 3199.4142 13.7378 3204.5291 2.1903 3213.3813 13.5989 3226.7698 4.7273 3230.7842 3.4419 3234.0974 4.8974 3284.3890 6.0492 3607.5794 43.2277 > 0.83250 GHz 0.17691 GHz 0.15118 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$