NIST 07071500043D 1 1.00000 -998.34862 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 24 0 0 0 0 0 0 0 0999 V2000 6.0024 1.6105 -0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7402 2.8473 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9312 4.1029 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1496 4.4247 0.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 5.5314 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9691 6.8459 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5124 0.6620 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8356 -0.4708 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6370 -0.6635 -1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1179 0.2825 -2.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7954 1.4125 -1.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 8.2166 0.6566 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9443 4.7232 -1.4512 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6933 2.9584 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9383 2.7681 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8281 5.5081 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4490 5.3769 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4283 6.8588 1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7230 7.0300 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6638 0.8085 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4643 -1.2009 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1115 -1.5452 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9661 0.1402 -3.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1606 2.1529 -2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 11 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 24 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 > 943-59-9 > B3LYP/6-31G* > 2.8055 debye > -998.348621705 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.6649 0.1917 26.9180 0.4530 39.3521 0.6269 74.7645 1.5677 97.3944 2.3826 108.0321 1.7425 200.7833 0.9777 251.9923 6.5895 281.4615 4.0097 324.6705 10.8584 350.2027 4.6665 416.5240 0.0874 465.7313 11.7589 483.3614 6.7892 534.5201 10.5470 633.5650 0.1929 652.8511 4.3237 710.2548 14.7389 738.1425 13.8847 761.9176 73.6536 771.9734 9.2638 803.8501 8.3259 853.0164 6.2916 860.4047 0.2344 873.8219 8.7394 933.0398 1.1371 963.0403 0.9068 968.9829 0.2771 997.5014 0.3314 1018.7119 0.4589 1037.7097 72.4062 1059.0353 2.7160 1071.7269 3.8360 1082.6155 4.3134 1112.5154 15.8509 1160.1903 200.0337 1193.5364 0.1716 1215.3195 1.8637 1219.7614 1.8091 1246.3761 0.3339 1282.7730 277.4190 1312.4263 8.5069 1330.1073 45.0352 1341.4816 11.8860 1363.6866 12.0592 1375.6229 24.9371 1430.8518 17.2401 1500.7607 7.4337 1505.6340 7.2008 1515.4657 14.3569 1521.9681 5.1147 1545.7851 12.8862 1645.5469 1.3289 1663.3192 5.1602 1821.2634 173.1134 3080.9342 9.9963 3110.2280 6.6266 3122.3941 18.4340 3136.7819 6.0229 3167.4961 2.5072 3180.0072 4.3768 3186.5754 0.5932 3194.1458 5.8103 3195.4777 18.6308 3203.1016 28.4136 3211.8505 16.1282 > 1.95052 GHz 0.24500 GHz 0.24118 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$