NIST 08031215113D 1 1.00000 -1062.39714 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 14 13 0 0 0 0 0 0 0 0999 V2000 37.9936 19.0088 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4356 18.9761 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5132 20.4776 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5441 18.2638 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7306 17.9649 -1.7920 I 0 0 0 0 0 0 0 0 0 0 0 0 35.9679 17.7293 -0.1356 F 0 0 0 0 0 0 0 0 0 0 0 0 35.9566 19.7108 -1.0178 F 0 0 0 0 0 0 0 0 0 0 0 0 35.9469 19.4793 1.1414 F 0 0 0 0 0 0 0 0 0 0 0 0 39.8462 20.5143 0.1133 F 0 0 0 0 0 0 0 0 0 0 0 0 38.1934 21.0880 -1.1689 F 0 0 0 0 0 0 0 0 0 0 0 0 37.9738 21.1856 0.9843 F 0 0 0 0 0 0 0 0 0 0 0 0 39.8750 18.1328 1.2218 F 0 0 0 0 0 0 0 0 0 0 0 0 38.0079 17.0396 1.3689 F 0 0 0 0 0 0 0 0 0 0 0 0 38.2370 18.9451 2.3846 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 5 1 0 2 6 1 0 2 7 1 0 2 8 1 0 3 9 1 0 3 10 1 0 3 11 1 0 4 12 1 0 4 13 1 0 4 14 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 > 4459-18-1 > B3LYP/GENECP > 0.7823 debye > -1062.39714463 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 30.2353 0.0051 88.8988 0.0007 90.1952 0.0008 126.8100 0.0366 127.4974 0.0386 169.1141 1.1360 195.3905 0.3508 197.1340 0.3437 266.3485 0.2462 295.5656 0.0079 310.2439 0.5927 311.0474 0.5885 332.0549 0.0358 336.3003 0.0017 336.7154 0.0018 527.2885 6.4732 532.4796 6.1117 532.5546 6.0806 537.7837 1.2595 562.2322 0.3730 563.0909 0.3722 714.3265 36.4945 714.6559 36.3252 751.7713 25.5473 894.2039 82.7213 969.8964 70.1673 970.2506 70.5468 1182.6725 0.1231 1190.0540 0.8104 1190.1909 0.7782 1232.4512 111.8825 1232.6224 110.7789 1262.2841 65.5736 1287.2604 493.7037 1308.8875 542.4064 1309.2969 541.8499 > 0.58425 GHz 0.42591 GHz 0.42579 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$