NIST 08021401013D 1 1.00000 -1650.62063 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 33 0 0 0 0 0 0 0 0999 V2000 4.7688 -2.1179 -1.1438 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 -2.8167 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 -4.0620 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3257 -4.7174 1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1406 -4.1283 1.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7619 -2.8920 1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5386 -2.1816 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -0.8769 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 0.1830 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 1.4919 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7198 2.4612 -0.9692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 1.6087 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 2.8152 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 3.0814 -1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0408 4.3588 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4075 4.6174 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2803 3.5962 -1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7810 2.3210 -1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 2.0769 -1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 5.6902 -0.2645 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -4.5124 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6393 -5.6852 1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 -4.6299 2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 -2.4343 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 -0.7657 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6971 0.1776 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0821 0.7059 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6028 3.6706 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7769 5.6139 -0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3443 3.8008 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4530 1.5230 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0316 1.0924 -1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 19 32 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. > 2014-08-02 > 5332-98-9 > B3LYP/6-31G* > 6.2405 debye > -1650.62062598 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 11.2792 0.2025 16.0401 0.1967 35.3429 0.1910 65.7340 0.5246 75.3399 0.3565 86.4112 0.9602 111.5966 0.3841 133.6675 1.3941 158.8630 1.0364 170.6301 0.4655 177.6428 0.3805 238.6290 2.1322 268.4682 4.0045 281.5037 4.5510 288.9208 0.5796 304.0133 1.6928 360.4923 0.8449 413.9756 4.2390 431.8987 7.4575 458.1767 2.5754 461.1962 8.8035 467.3194 6.3782 521.4059 9.8795 522.6620 0.6306 554.1697 1.1081 586.4401 55.6701 621.0289 5.2414 670.1370 4.6993 673.6676 7.5938 692.8281 9.5752 715.9229 11.2952 728.9577 3.8691 745.8689 5.1646 769.2293 25.4008 775.7193 70.1437 852.0678 0.2900 862.2887 1.3710 871.7143 4.6380 878.9853 2.8023 892.2590 5.3451 914.2389 8.8207 938.1454 5.6491 955.6830 1.6254 955.9094 2.4162 987.3401 0.3649 988.8213 0.5262 1023.0946 15.9136 1036.3376 33.0609 1055.8303 56.7676 1060.6486 55.1437 1078.2582 3.3892 1083.2608 7.5074 1152.9167 13.8218 1156.8401 15.5723 1196.3899 1.5252 1197.8408 27.6277 1207.5281 322.4375 1233.2374 4.8493 1239.8899 3.8974 1278.4648 1.0621 1315.6706 30.0750 1317.8848 99.8541 1324.8886 7.8357 1340.2209 4.0305 1356.8804 3.4425 1368.4249 217.0954 1405.8463 1.5251 1476.5174 26.7221 1483.6523 28.0860 1515.5864 33.4327 1523.7510 16.8810 1616.0657 12.7438 1617.4987 7.0910 1647.7438 29.4879 1648.6307 18.1293 1666.4260 237.8477 1691.7526 56.3648 1739.1701 203.4955 3165.8801 10.7071 3188.6455 5.9498 3194.3674 1.5220 3201.1977 3.6660 3202.2163 14.0269 3207.2518 4.2341 3210.0986 0.1176 3215.3130 17.0774 3217.2469 18.3090 3227.1549 9.6827 3227.6535 8.5733 3252.3133 1.2632 > 0.59977 GHz 0.09517 GHz 0.08684 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$