NIST 08081310253D 1 1.00000 -640.19434 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 39 40 0 0 0 0 0 0 0 0999 V2000 -0.4327 -4.2120 2.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9134 -3.7846 2.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -2.9369 1.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 -2.7075 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 -1.9982 1.4197 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -0.8259 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 0.2327 1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4973 1.6122 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5638 -1.0887 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 -2.0492 -1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8246 -2.1695 -2.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 2.0986 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 3.3689 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6232 2.4428 0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5063 3.7120 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7405 4.1803 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2576 -5.0072 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 -4.6000 3.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2057 -3.3398 3.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5927 -4.6164 2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9098 -2.5127 2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0962 -3.1802 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7748 -2.0212 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9799 -3.1795 0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2609 -0.3963 0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 0.2872 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3329 -0.1360 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7576 -0.1219 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 -1.4645 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 -3.0434 -1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 -1.7062 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3798 -2.8620 -3.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9398 -1.1972 -3.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8298 -2.5384 -2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 1.4746 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8419 3.7249 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5972 2.0912 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 4.3391 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8342 5.1706 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 1 3 1 0 1 17 1 0 1 18 1 0 4 2 1 0 2 19 1 0 2 20 1 0 5 3 1 0 3 21 1 0 3 22 1 0 5 4 1 0 4 23 1 0 4 24 1 0 5 6 1 0 6 7 1 0 6 9 1 0 6 25 1 0 7 8 1 0 7 26 1 0 7 27 1 0 8 12 1 0 8 14 2 0 9 10 1 0 9 28 1 0 9 29 1 0 10 11 1 0 10 30 1 0 10 31 1 0 11 32 1 0 11 33 1 0 11 34 1 0 12 13 2 0 12 35 1 0 13 16 1 0 13 36 1 0 15 14 1 0 14 37 1 0 16 15 2 0 15 38 1 0 16 39 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. > 2013-08-08 > 493-92-5 > B3LYP/6-31G* > 0.6306 debye > -640.194339586 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 28.6824 0.0157 32.4704 0.1201 44.6829 0.0474 56.7523 0.0681 64.8957 0.1423 92.8963 0.3472 106.4870 0.4228 134.4612 0.5057 149.6756 0.0909 225.6313 1.3407 238.3908 0.8263 247.7723 0.4039 266.5548 0.4855 282.1347 3.4973 324.5494 2.5476 352.9620 0.1940 417.6722 0.0024 441.6728 0.2097 499.7230 4.0078 538.4293 9.5425 565.3622 5.6749 599.2089 0.8852 636.7707 0.0347 655.0310 3.3747 715.6515 24.6353 759.8740 8.1492 767.8139 14.0087 808.7656 2.0688 836.6120 1.3609 841.6808 0.7075 858.2339 0.8708 862.1673 0.3102 900.1817 2.6843 907.5760 2.3819 918.0598 0.8022 921.9322 0.6368 938.1599 5.7949 950.1689 3.3080 965.5693 0.0312 991.2428 0.1847 992.5737 0.1617 1005.2845 2.3566 1018.1577 0.4427 1042.8781 12.4487 1051.0624 4.4068 1059.5893 3.6601 1065.1780 0.8309 1095.3873 1.9327 1128.9580 6.0401 1135.3160 3.7774 1154.1715 17.4915 1170.3263 48.9802 1191.6295 11.9545 1192.2010 12.5480 1213.7563 0.7498 1215.9234 1.5407 1231.4521 4.2081 1237.1865 5.3864 1251.3842 33.8727 1259.5657 4.7651 1279.0032 2.7365 1293.2369 5.8441 1319.9649 14.6257 1331.0626 5.2641 1338.0451 0.5807 1344.2048 0.6185 1355.3233 5.4002 1357.7855 2.2723 1365.3770 1.4957 1376.4491 9.5620 1382.4728 3.4771 1413.3854 27.9462 1418.4824 6.1249 1435.9645 17.2121 1440.3118 2.2607 1500.6315 4.2348 1515.8619 0.9177 1517.9312 2.0149 1519.6332 1.9617 1524.4642 1.9442 1529.6003 6.8848 1531.7572 1.5571 1539.7362 2.3756 1546.5396 11.2890 1554.0365 4.1466 1574.7112 2.6967 1642.4586 1.2118 1664.8473 7.5612 2934.2931 90.4871 2979.1171 58.3335 3022.8194 41.5158 3024.4937 0.8871 3028.7273 11.7428 3036.5867 23.0565 3040.8856 53.1479 3047.5504 34.8029 3053.5948 31.2247 3059.2838 1.8910 3063.3502 37.8944 3069.8023 46.8619 3079.4636 39.2819 3089.9719 23.3581 3106.1315 53.9497 3106.6705 42.6091 3110.1221 48.6207 3119.0415 59.3834 3170.5095 10.3045 3174.1940 5.2020 3185.7102 8.6388 3194.3569 43.9940 3206.8228 25.1809 > 0.83256 GHz 0.27090 GHz 0.23432 GHz > Gaussian 09, Revision D.01 > Niranjan Ravi $$$$