NIST 06301520213D 1 1.00000 -350.39785 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 22 0 0 0 0 0 0 0 0999 V2000 0.8363 2.0860 3.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 3.4508 4.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 2.1413 2.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 2.8158 1.4956 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5854 0.7353 1.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7912 2.7919 2.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8779 0.7954 0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3004 2.2799 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5421 1.5251 4.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0948 1.5048 3.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 4.0226 3.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4693 4.0567 4.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1487 3.3297 5.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 3.7503 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6964 0.4991 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6666 -0.0258 2.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 2.4359 3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7545 3.8864 2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7265 0.4056 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 0.1853 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 2.4193 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 2.8178 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 14 1 0 0 0 0 5 3 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 5 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 7 1 0 0 0 0 8 21 1 0 0 0 0 8 22 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. > 2015-06-30 > 1462-96-0 > B3LYP/6-31G* > 1.4271 debye > -350.397852479 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 55.5158 0.0615 110.1819 0.2157 204.2343 0.1585 215.1578 0.1723 258.4101 11.1774 336.5670 86.7549 351.7944 2.1625 385.4921 36.1699 412.4847 0.7617 466.5560 7.9100 579.0966 3.3541 622.5726 1.5592 751.4769 1.5746 794.4727 1.2095 801.9099 3.3430 861.4612 1.9880 901.7014 9.7614 915.3197 6.5839 947.4522 2.7194 973.2796 9.1065 994.2924 31.1361 1022.8917 0.3685 1048.3152 4.6514 1065.2948 7.7243 1088.0672 1.0604 1110.1700 18.4101 1181.4625 11.8563 1216.2492 14.9436 1242.1852 9.3996 1256.1037 4.9416 1291.9976 11.8544 1311.2619 4.8854 1330.8972 21.6953 1344.5305 6.8794 1357.4132 7.5611 1366.8384 1.4312 1383.3390 3.0038 1409.3353 15.8093 1441.1077 5.2352 1507.4881 0.9132 1509.8504 2.4892 1514.6985 1.1984 1519.2263 2.2809 1534.2669 5.6038 1541.0109 6.2261 1544.1346 0.4764 3032.1203 25.4692 3037.9892 18.5344 3045.1276 27.1658 3050.5208 26.1296 3064.8658 25.3399 3070.4114 45.6147 3072.5621 15.9645 3082.4280 32.0898 3096.4575 24.9535 3108.7619 40.9520 3112.4909 25.2986 3116.5591 37.7601 3124.1550 55.1505 3734.9668 4.5261 > 3.62418 GHz 1.41919 GHz 1.35050 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$