NIST 06241404123D 1 1.00000 -465.86728 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 26 0 0 0 0 0 0 0 0999 V2000 36.3964 -0.1124 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4213 0.5300 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0990 -1.5871 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6629 1.9506 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6568 2.6889 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7955 4.1245 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6793 2.1417 1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4739 4.7378 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6987 -1.7896 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1860 -2.2549 -1.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0887 -2.1547 0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7013 0.4423 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 38.0970 -0.0538 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 36.9506 2.4751 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2367 4.7270 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 39.4855 1.1068 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 40.6904 2.1904 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 39.6981 2.7459 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 38.5967 5.8105 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 38.0876 4.1925 -1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 34.4620 -2.8598 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 34.6644 -1.3561 1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 33.9206 -1.3180 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 35.9498 -3.3253 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 37.1973 -2.1473 -2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 35.4787 -1.8064 -2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 36.8980 -3.1031 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 2 4 1 0 3 9 1 0 3 10 1 0 3 11 1 0 4 5 2 0 5 6 1 0 5 7 1 0 6 8 2 0 1 12 1 0 2 13 1 0 4 14 1 0 6 15 1 0 7 16 1 0 7 17 1 0 7 18 1 0 8 19 1 0 8 20 1 0 9 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 10 26 1 0 11 27 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. > 2014-06-24 > U141118 > B3LYP/6-31G* > 1.5995 debye > -465.867275721 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 37.9269 1.4660 63.7270 1.4392 85.5744 0.4606 111.1122 0.4719 121.3636 0.1378 142.2797 2.5544 188.2000 1.0018 245.6702 13.1200 250.5784 0.2936 259.8131 39.3693 288.1668 50.2705 290.3387 6.2389 349.2228 1.3396 355.1913 9.2087 371.6238 8.6729 416.2722 1.7559 434.7485 0.2583 502.2788 5.2222 519.4231 8.4567 545.2349 1.9817 615.6811 6.7775 696.3082 6.7616 780.1754 6.9404 842.9475 8.3510 854.7737 0.5857 922.2040 38.8448 926.3092 0.5302 934.5951 2.5269 944.3929 9.4655 977.2967 12.6512 1009.4847 7.6249 1014.7897 25.5674 1031.7757 0.1260 1033.7874 20.0780 1059.3722 6.6845 1083.6903 8.0464 1168.6525 83.9513 1178.7685 9.6195 1195.7005 25.7854 1206.7956 0.9223 1238.9472 46.0721 1302.3120 3.1840 1340.3178 0.7718 1348.9592 0.9301 1380.9662 19.4755 1411.5057 41.0596 1418.6803 5.6854 1437.6559 1.0202 1445.1675 5.1140 1475.1029 9.5353 1510.6835 0.1432 1514.0882 7.3032 1514.3164 0.7065 1519.5331 4.8134 1527.2011 0.8056 1536.8569 9.1056 1668.7432 6.5486 1697.8006 4.9725 1723.8753 0.5214 3035.0949 39.0440 3035.2904 12.2611 3040.9489 69.3134 3077.1716 22.7318 3101.0348 3.3187 3108.2985 62.3638 3131.5786 40.3926 3137.4464 16.3379 3138.6206 21.3381 3149.6628 8.7191 3153.5676 23.7891 3155.0485 14.2128 3166.3878 9.7865 3215.5813 7.5756 3244.8242 18.6847 3744.8662 8.5657 > 2.34803 GHz 0.41271 GHz 0.38219 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$