NIST 08031215083D 1 1.00000 -1395.01382 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 17 0 0 0 0 0 0 0 0999 V2000 6.3404 1.8521 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8529 0.5868 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9432 1.9485 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1806 2.9273 -0.8098 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9945 -0.4993 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6161 -0.4005 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6918 -2.0727 0.2978 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 0.8495 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2493 3.5097 -1.2116 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 -3.1469 -0.1364 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5279 -1.9983 1.9124 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1217 -2.0778 0.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9208 0.4543 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7634 3.8472 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0961 2.8702 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 -1.2690 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0343 0.9792 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 3 9 1 0 5 7 1 0 7 10 2 0 7 11 1 0 7 12 2 0 1 2 1 0 2 5 2 0 5 6 1 0 6 8 2 0 8 3 1 0 1 3 2 0 2 13 1 0 4 14 1 0 4 15 1 0 6 16 1 0 8 17 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. > 2012-08-03 > 368-72-9 > B3LYP/6-31G* > 4.9741 debye > -1395.01382447 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.9528 0.2089 72.6395 1.7949 146.9744 2.4357 162.6459 0.5781 238.7340 2.0744 254.7275 2.2343 268.1077 0.7820 306.7672 1.3275 331.3667 4.1166 371.0702 16.1790 407.4146 11.0511 440.3118 14.2660 467.2225 16.8014 473.1619 110.3099 489.5478 228.8328 531.5536 41.4723 571.1225 26.4523 598.5471 5.9854 612.1878 67.4568 705.6426 4.2494 721.2161 34.3366 784.0413 244.0979 811.7407 12.9941 870.8254 17.7257 928.7882 35.0017 946.7429 0.5905 1049.3570 70.1029 1099.8668 32.0129 1123.7408 21.4960 1176.1601 4.5146 1181.9479 209.6062 1305.3386 8.9810 1324.9812 19.3530 1372.5525 59.8712 1389.3094 132.1753 1468.0781 66.0722 1531.8839 78.6978 1615.5454 11.4474 1645.2464 13.0666 1690.8070 167.3948 3220.0861 2.8004 3225.5201 1.1383 3247.2987 1.9414 3580.1977 48.0338 3685.2068 28.2885 > 1.80561 GHz 0.37028 GHz 0.32901 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$