NIST 07061523153D 1 1.00000 -314.47767 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 23 0 0 0 0 0 0 0 0999 V2000 1.5250 0.7874 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5566 0.1785 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -1.1190 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -2.3259 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5684 -3.2510 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4562 -2.6050 -1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 -3.0621 1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5921 -4.2021 2.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8349 1.4281 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0007 1.4311 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 0.0397 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1649 0.9017 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6130 -1.3645 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3208 -1.9981 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 -4.1638 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -3.5712 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3929 -2.3161 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0814 -3.2974 -1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8116 -1.7016 -1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6312 -2.3216 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 -3.4482 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 -3.8479 3.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3556 -4.6163 3.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2161 -5.0267 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 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. > 2015-07-06 > 54616-49-8 > B3LYP/6-31G* > 0.2035 debye > -314.477666490 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 40.2364 0.0472 76.3706 0.0056 105.0956 0.0092 151.3240 0.2371 172.8311 0.0141 206.4263 0.2317 216.1816 0.0717 252.4845 0.0492 259.1755 0.0061 339.6619 0.1436 418.4429 1.2771 444.5530 0.2665 502.1302 2.1242 585.8133 4.3342 743.0426 21.4297 769.8813 7.0574 788.4216 4.2846 875.1573 3.6153 920.5343 4.4396 936.2078 8.9090 985.3981 5.5658 1015.4974 0.0542 1031.4874 1.0837 1048.6525 1.1237 1057.5737 0.5858 1076.2501 0.9518 1082.5015 0.7090 1128.3725 2.7648 1174.5066 2.0866 1195.4921 0.8100 1281.5179 0.2394 1290.2195 2.3536 1319.1687 1.3855 1342.9452 4.4615 1355.9987 6.7137 1393.4275 0.4112 1395.4427 2.0879 1436.1432 1.0986 1439.2861 2.6328 1443.2735 3.0914 1459.0467 7.1705 1514.8625 4.1150 1516.8560 1.6324 1520.1527 1.5404 1522.5291 3.2154 1528.1429 7.7932 1530.2610 3.0894 1538.0335 3.3426 1541.2611 5.0042 1744.2481 1.1924 3021.1050 15.1785 3024.1344 12.9803 3032.8351 12.6366 3038.3975 50.3197 3045.2995 27.1676 3045.4258 36.0299 3066.2545 21.4081 3074.8873 24.0757 3075.3017 32.7086 3106.1302 28.6435 3106.7881 51.6374 3114.4093 24.2881 3120.6747 31.5059 3124.0542 55.7784 3131.6262 5.8194 3149.4163 64.3607 > 2.12911 GHz 1.32830 GHz 0.96946 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$