NIST 07261412483D 1 1.00000 -2150.22971 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 38 37 0 0 0 0 0 0 0 0999 V2000 156.3456 20.1735 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 154.9682 20.8075 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 156.2677 18.8370 -0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 157.3860 20.7668 -0.3836 O 0 0 0 0 0 0 0 0 0 0 0 0 152.2707 25.1070 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 152.3755 26.4652 -0.5225 O 0 0 0 0 0 0 0 0 0 0 0 0 153.6431 24.4747 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 151.2197 24.5312 -0.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 153.6048 22.9519 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 155.0044 22.3293 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 151.2441 28.2375 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 151.1769 27.2230 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 152.6312 29.3597 0.4679 Cl 0 0 0 0 0 0 0 0 0 0 0 0 149.7029 29.1751 0.6602 Cl 0 0 0 0 0 0 0 0 0 0 0 0 151.4062 27.3919 2.2676 Cl 0 0 0 0 0 0 0 0 0 0 0 0 156.3485 16.0323 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 157.2323 16.6308 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 156.6407 16.3863 1.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 157.5192 18.1116 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 154.3514 20.3468 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 154.5007 20.5138 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 154.1270 24.7753 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 154.2419 24.9370 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 153.1060 22.6941 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 152.9780 22.5301 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 155.6333 22.7549 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 155.5017 22.5840 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 151.0705 27.7790 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 150.3182 26.5661 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 156.7967 16.1746 -1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 156.2089 14.9565 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 155.3599 16.5038 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 158.2157 16.1386 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 157.2976 16.7782 2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 156.5027 15.3145 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 155.6655 16.8744 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 157.9865 18.2767 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 158.1878 18.5232 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 2 0 2 10 1 0 3 19 1 0 5 6 1 0 5 7 1 0 5 8 2 0 6 12 1 0 7 9 1 0 9 10 1 0 11 12 1 0 11 13 1 0 11 14 1 0 11 15 1 0 16 17 1 0 17 18 1 0 17 19 1 0 2 20 1 0 2 21 1 0 7 22 1 0 7 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 10 27 1 0 12 28 1 0 12 29 1 0 16 30 1 0 16 31 1 0 16 32 1 0 17 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 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. > 2014-07-26 > U353475 > B3LYP/6-31G* > 2.4049 debye > -2150.22970850 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 7.9080 0.2752 12.4144 0.0433 18.7304 0.1475 25.4434 0.1174 40.2767 0.3855 42.2626 1.5621 49.3539 0.0700 56.5291 0.5394 68.4293 2.4006 102.7829 0.8945 116.5240 0.3746 123.5135 1.4219 133.6380 0.0946 180.5816 0.4589 184.9678 3.5430 203.6672 2.3300 219.1148 1.6292 224.5967 0.2619 245.9240 4.0913 253.5725 1.2323 269.1867 0.3053 282.3746 0.2834 316.3135 0.4362 340.1458 11.2248 378.5364 0.1180 383.5656 3.2600 387.3479 2.4928 391.1884 35.7741 458.6912 0.5938 516.8403 4.1679 553.4435 13.6143 578.7201 1.1080 580.0386 2.0127 585.4928 29.1351 687.4877 63.0178 713.4637 48.8099 722.4983 50.2136 738.1335 10.3985 793.1150 129.5100 806.3586 0.5261 811.0867 1.4769 908.2344 52.8487 923.7552 2.4889 927.2373 4.0609 939.2856 14.9524 957.0727 10.5795 962.3035 1.7694 979.3111 0.0121 1015.3738 23.4969 1032.7385 4.0507 1062.3694 15.3100 1063.6187 7.0251 1085.6585 24.8219 1100.4451 29.7753 1111.1125 3.1606 1116.9163 1.2882 1143.0323 7.9312 1167.6769 790.6181 1172.5598 4.6168 1178.6546 0.0817 1212.2524 186.5154 1223.7140 45.0284 1279.6516 0.7005 1283.1457 2.0494 1287.5771 281.3420 1313.9307 30.9167 1337.3952 0.5555 1340.2316 0.0069 1362.7740 9.0986 1378.3256 3.1265 1381.3393 3.1486 1404.8322 24.6598 1414.7134 9.7391 1428.0682 13.0083 1429.8646 99.6945 1438.1648 0.6033 1454.6434 8.3867 1487.2593 18.8654 1492.7513 3.5277 1508.9350 8.9655 1515.2566 0.0112 1518.1691 0.6341 1525.6052 5.7044 1526.6202 0.9223 1532.8208 8.3945 1541.2518 11.5274 1544.5692 6.1709 1821.3771 208.3881 1843.1564 161.9268 3019.9427 21.0796 3044.4992 5.0917 3046.3884 1.4675 3047.0074 37.0161 3050.4876 0.6781 3050.8585 11.7923 3059.6407 48.1253 3067.0158 24.6675 3068.7688 0.3592 3074.6644 0.7414 3087.9827 0.1527 3102.8636 19.9517 3105.2412 52.1567 3108.5271 3.6829 3113.2522 43.5801 3114.0611 50.8464 3122.9993 2.5837 3127.8590 64.8222 3168.1973 5.0706 > 0.89133 GHz 0.05664 GHz 0.05600 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$