NIST 07071500203D 1 1.00000 -2032.03633 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 28 0 0 0 0 0 0 0 0999 V2000 -2.6933 0.1336 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 -0.7688 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 -0.4821 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 -2.1553 0.3561 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 -1.3804 0.4322 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 -1.3788 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 -0.3666 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6299 -0.5195 -1.6941 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9412 2.3641 -2.5117 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1410 2.3118 0.8908 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5087 -0.7765 1.5993 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8029 1.4594 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5276 0.1193 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4468 -0.5223 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6359 0.1545 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 1.4938 -1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9965 2.1421 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5844 -0.0925 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 1.1936 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9551 -0.0046 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7921 -1.8239 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 -0.6331 1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0499 0.5592 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4515 -0.6481 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 -0.5341 -2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 0.6554 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -1.5508 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2141 3.1753 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 1 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 2 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 7 1 0 0 0 0 12 10 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 11 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 8 1 0 0 0 0 15 16 2 0 0 0 0 16 9 1 0 0 0 0 16 17 1 0 0 0 0 17 28 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. > 2015-07-07 > 1928-40-1 > B3LYP/6-31G* > 5.4720 debye > -2032.03633130 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.8560 0.9977 23.4291 0.7527 45.9840 1.8412 58.4682 0.0243 71.6754 0.5900 87.2779 3.2215 104.6960 0.2124 130.1967 2.1999 167.0099 0.9233 170.5138 1.8543 196.3443 0.2694 210.6970 1.6035 215.1021 5.0626 239.7093 0.0010 241.1192 0.7608 308.0498 1.7093 325.7532 0.1653 336.7859 0.2511 356.8297 4.5350 382.2872 1.3806 429.6955 3.1816 473.1130 2.7248 517.3075 6.7167 528.0237 7.2213 543.1694 12.6713 580.6048 17.3043 636.6269 14.1552 659.9669 10.2384 682.5262 41.5538 719.3958 1.1297 736.9469 36.2584 777.5289 2.7539 839.8650 6.4749 872.5590 4.9415 913.6447 24.4343 914.6426 1.9925 919.7246 15.6787 925.0058 5.1714 1038.8992 3.2283 1051.7342 14.3123 1067.8546 19.1184 1080.6191 106.3766 1105.3154 193.6155 1146.7615 144.4081 1149.4980 15.5088 1191.6316 1.0319 1228.6835 549.5515 1260.8285 2.5668 1274.4973 8.8912 1285.4625 6.9766 1308.5505 1.9113 1325.2690 11.7425 1352.1043 3.1879 1353.4086 6.7660 1380.7960 59.8441 1418.2704 32.3154 1442.5916 3.3886 1446.7872 9.0200 1486.0809 71.7612 1507.7862 211.5323 1522.2993 0.3243 1532.0679 7.7910 1533.8214 1.2685 1546.1117 6.0385 1589.9846 2.5894 1626.7841 9.8118 1854.7206 284.8687 3032.0312 19.4162 3049.3472 20.7059 3055.1691 27.5667 3064.7641 26.1930 3074.8181 12.8164 3098.0847 0.2294 3113.5700 9.0951 3121.1086 70.1523 3128.2305 28.4254 3239.6765 0.6525 3257.8613 9.3527 > 0.52434 GHz 0.15273 GHz 0.13176 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$