NIST 06201421223D 1 1.00000 -747.43034 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 15 14 0 0 0 0 0 0 0 0999 V2000 33.8794 -0.0175 -0.7201 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8736 0.6903 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1004 -1.4515 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8824 1.9124 -0.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7578 -0.1161 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0522 -1.8874 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3304 -3.6795 0.3275 Cl 0 0 0 0 0 0 0 0 0 0 0 0 34.5932 0.5795 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 33.1462 -1.9732 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 34.5191 -1.7424 -1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 32.1356 -0.8219 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 31.0788 0.5867 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 31.1996 -0.6913 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 36.0290 -1.4092 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 34.6420 -1.6565 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 2 0 2 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 3 9 1 0 3 10 1 0 5 11 1 0 5 12 1 0 5 13 1 0 6 14 1 0 6 15 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. > 2014-06-20 > 7355-58-0 > B3LYP/6-31G* > 1.4848 debye > -747.430335708 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 57.4004 2.6315 68.1314 4.4033 99.1236 2.1240 138.8123 0.7059 242.7065 8.0105 298.5939 2.2009 344.3250 2.9102 487.8028 7.6770 530.9073 30.9124 591.7440 29.7987 634.2135 83.3468 744.5444 42.6800 774.6000 8.7625 821.3071 3.2027 996.2536 26.9035 1042.9432 2.5062 1061.7244 4.1190 1071.1988 4.1221 1128.1255 19.5906 1222.7850 25.3761 1298.4735 56.1375 1330.7645 61.3798 1358.2973 79.5966 1414.7753 3.1308 1427.4804 75.6407 1496.3790 38.1001 1498.9694 41.5614 1511.7560 3.3698 1519.5141 13.3827 1528.1985 5.1050 1801.2885 382.8406 3058.7152 5.9565 3082.2604 15.1608 3108.2529 18.7803 3118.3051 12.7633 3140.0159 4.5465 3171.7491 15.1088 3180.0116 5.8473 3589.3503 19.1544 > 6.14233 GHz 0.80401 GHz 0.75554 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$