NIST 07011506183D 1 1.00000 -541.93553 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 29 0 0 0 0 0 0 0 0999 V2000 5.2457 1.0519 4.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4613 1.8135 3.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6836 1.5957 5.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1011 3.1302 3.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5485 3.6646 4.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2575 3.9464 2.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 2.9048 5.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8738 4.7511 1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 5.5054 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3800 4.8087 1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6813 5.4696 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0795 4.6738 1.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8510 3.9056 2.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 3.0485 3.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5143 0.0334 3.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1219 1.3871 2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2941 1.0036 5.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2770 4.6839 4.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6694 3.3363 6.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5426 6.1263 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8085 3.8189 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8530 5.1752 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 5.4726 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0695 6.0606 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 4.6442 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4845 3.3220 4.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 1.9869 3.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0838 3.1531 3.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 15 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 3 1 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 13 1 0 0 0 0 7 3 2 0 0 0 0 7 19 1 0 0 0 0 8 6 2 0 0 0 0 8 10 1 0 0 0 0 9 8 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 9 2 0 0 0 0 11 24 1 0 0 0 0 12 11 1 0 0 0 0 12 25 1 0 0 0 0 13 12 2 0 0 0 0 13 14 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 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. > 2015-07-01 > 3976-34-9 > B3LYP/6-31G* > 0.4824 debye > -541.935525115 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 27.3382 0.0008 77.8762 0.0004 83.0559 0.0746 101.0963 0.1967 124.7744 0.3222 165.2872 1.0448 229.6605 0.0001 244.1768 0.2190 269.1765 0.6486 351.4322 0.8432 354.8233 3.4961 416.1399 0.0004 438.3957 0.7102 524.9378 0.3788 525.3783 2.9659 560.0928 2.1548 567.3055 0.3300 576.7994 2.5428 634.7776 0.0059 687.2970 2.4700 719.8186 25.7793 763.0676 1.0397 779.9545 22.3938 787.6440 25.7023 788.1724 1.1916 865.6099 0.0001 902.3650 0.0002 924.0453 2.7091 941.4337 0.0375 969.6019 0.0024 969.7629 0.2305 995.7935 0.0715 1017.5792 1.0012 1020.5669 10.9183 1026.1277 3.4470 1065.0873 0.2567 1065.9194 0.3434 1072.0638 4.3683 1075.1593 0.0017 1106.5128 4.3224 1137.4266 2.9770 1192.3385 0.0090 1200.7532 0.5396 1211.3806 0.3510 1267.4448 0.0246 1284.6869 1.7270 1300.3043 1.3299 1326.2349 0.1043 1329.8119 0.2327 1360.9812 0.1760 1444.9751 0.8736 1447.4356 0.2726 1480.5813 0.1136 1486.7091 2.2182 1503.2864 2.5519 1512.3225 11.1509 1513.8035 8.9114 1528.5930 19.7574 1533.2441 23.4605 1546.2639 4.1873 1633.5601 1.6979 1634.0762 4.6325 1653.3919 0.0365 1661.9310 5.6976 3049.1643 38.8301 3049.9531 10.9814 3102.5221 13.1002 3103.1083 13.3420 3126.5489 19.7864 3126.9734 33.6513 3174.1089 0.1292 3177.2048 3.7295 3182.0604 0.0081 3182.6490 30.4305 3191.3903 12.9503 3198.1855 38.5977 3200.4481 40.4684 3208.4325 21.8698 > 1.33461 GHz 0.50052 GHz 0.41927 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$