NIST 07071518313D 1 1.00000 -755.95810 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 45 46 0 0 0 0 0 0 0 0999 V2000 -3.7157 1.1638 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9855 1.9843 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0115 0.0049 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6200 2.5078 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9151 1.3590 -0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6575 0.5219 -1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8352 -0.8517 -0.1717 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -0.1318 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 0.6281 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 -0.2005 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2486 0.0172 -1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 -0.0461 -2.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0994 -0.8121 -1.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 -2.8497 0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 -2.2041 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1102 -2.9072 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1086 -4.1280 0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3251 -4.9590 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3054 0.7552 1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9515 1.8308 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7151 1.3557 1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7455 2.8171 2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7485 -0.6198 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5404 3.0618 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9325 3.2218 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6906 0.7097 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3274 1.7484 -1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9011 -0.3310 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9321 1.1362 -1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 0.3566 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1894 -1.1525 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4807 1.6825 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5503 0.6306 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8911 0.8312 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 0.5957 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6210 -0.9992 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1728 0.9789 -2.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4823 -0.5200 -3.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9132 -0.7914 -2.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -1.8605 -1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0527 -2.4591 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1426 -4.5540 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2455 -4.4562 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2616 -5.9212 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4115 -5.1972 2.2545 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 19 1 0 0 0 0 1 20 1 0 0 0 0 2 4 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 7 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 3 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 10 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 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. > 2015-07-07 > 55955-94-7 > B3LYP/6-31G* > 3.3254 debye > -755.958098675 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 42.5548 0.9012 51.0579 0.3196 60.8992 0.8603 69.3712 0.3613 72.5605 0.4421 110.7533 0.2009 135.4767 1.4035 157.5042 0.6140 205.3867 0.7640 206.6678 0.2677 221.8405 0.4838 231.7754 2.8757 232.2386 0.3499 240.1738 0.0335 263.5796 0.1086 282.8720 0.0983 337.5103 0.0322 349.8624 0.7814 377.2681 9.6086 421.7590 2.0979 423.6914 1.9098 443.6798 0.0468 455.8316 1.9250 480.2768 0.2418 491.2924 3.1562 502.5754 3.0158 513.1140 2.2504 604.5272 8.0886 684.4444 14.2001 722.3135 10.7376 801.7326 1.3665 804.6025 0.0238 805.3383 0.4277 810.6339 0.7745 843.5826 4.7505 846.3407 0.7876 860.4022 1.2640 883.1869 2.8050 909.9767 1.2073 912.4494 11.9969 913.0781 6.8505 916.8104 6.0836 936.3953 1.6421 940.2166 0.4830 944.7783 30.2272 999.5847 6.5444 1008.9782 26.3057 1025.5834 10.7936 1042.8059 0.4761 1043.6085 2.3374 1072.1699 2.2893 1072.6251 0.5370 1075.5686 10.4973 1087.6717 0.9314 1095.7233 0.7034 1099.6052 0.1297 1102.0430 0.2743 1108.4042 1.4178 1135.2668 16.4976 1155.9195 31.7815 1179.0637 32.5582 1212.5939 21.2741 1216.0963 6.3841 1221.4325 1.8343 1265.6658 97.4788 1291.3778 1.0532 1295.6606 5.5183 1296.7988 3.0348 1301.3409 6.3765 1304.5917 1.2233 1315.5190 3.9304 1337.5076 63.8916 1347.5987 4.6094 1349.5320 30.5277 1358.9987 54.9297 1380.4863 3.9378 1382.4196 1.7288 1384.1640 2.2537 1388.9465 17.7579 1396.9688 10.0349 1399.9485 8.3771 1400.9051 7.3153 1402.8218 3.1425 1404.1696 12.9171 1409.4246 67.5842 1438.7657 6.9057 1441.2095 2.9088 1476.8129 65.8460 1507.3789 5.7650 1513.8079 0.4026 1515.0805 1.4098 1516.3304 0.1668 1516.7370 28.1750 1517.6756 1.8785 1520.2304 3.8848 1524.5933 7.8010 1526.5910 6.1616 1528.1030 3.9115 1538.9067 3.0140 1544.3289 4.9638 1693.0626 162.3184 1741.7600 145.2376 3010.1981 15.2475 3013.2972 41.7773 3020.2779 17.3758 3023.0986 19.3464 3028.9068 31.5847 3030.3941 24.9571 3033.3130 31.5609 3035.1770 20.2861 3045.3209 27.8614 3051.4109 39.3394 3055.7640 23.4636 3061.4793 16.8546 3067.5244 75.2568 3070.1653 49.3492 3073.8421 75.9414 3074.5116 41.8732 3075.0237 73.7824 3077.3693 4.7321 3079.8743 18.6698 3080.7167 61.9651 3089.3228 22.5665 3115.1881 46.6491 3119.3771 17.9653 3125.9322 2.5716 3131.2770 30.6654 3181.9573 0.9160 3188.1647 24.3626 > 0.40025 GHz 0.32606 GHz 0.21081 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$