NIST 08031215093D 1 1.00000 -388.50055 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 22 0 0 0 0 0 0 0 0999 V2000 103.0063 20.8885 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 101.7320 21.6270 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 100.7765 20.9994 -0.7014 O 0 0 0 0 0 0 0 0 0 0 0 0 101.6379 23.1153 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 100.3141 23.6938 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 102.6788 23.8210 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 102.7892 25.3037 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 103.9159 25.9374 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 104.0861 27.4350 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 102.8544 19.8251 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 103.8688 21.2391 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 103.2409 21.0309 1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 99.4972 23.2726 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 100.2833 24.7815 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 100.1009 23.4208 -1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 103.5811 23.2735 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 101.8439 25.8126 0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 103.0079 25.4885 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 104.8604 25.4150 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 103.7006 25.7730 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 104.8878 27.8606 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 103.1653 27.9866 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 104.3353 27.6216 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 1 10 1 0 1 11 1 0 1 12 1 0 5 13 1 0 5 14 1 0 5 15 1 0 6 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 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2012-08-03 > 39899-08-6 > B3LYP/6-31G* > 3.4064 debye > -388.500550594 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 37.0985 1.0291 69.7386 2.1081 80.5097 0.4556 89.0828 0.8998 114.7863 0.2474 157.7674 0.2053 224.3825 2.8723 243.8967 0.0766 269.9413 0.2755 314.4985 0.1484 347.7576 2.6650 415.9386 2.0323 444.6350 0.2211 533.3442 2.7042 590.6996 13.2225 614.8083 5.1041 724.6623 8.2673 763.4627 1.0375 864.8139 1.5825 900.7615 1.7329 927.2889 12.3850 930.7912 6.8516 995.7047 13.0402 1046.8898 1.2998 1051.0023 1.1703 1077.1776 28.2595 1083.1374 1.5663 1114.2078 19.8119 1121.2207 1.6883 1175.3990 24.6294 1266.4233 21.7475 1305.9290 31.8138 1318.7621 63.1145 1343.2138 3.3477 1394.2875 3.6689 1404.0756 14.8100 1423.0518 22.6881 1440.9489 1.0235 1449.7178 9.2876 1502.2831 8.9455 1505.4948 2.1765 1506.6902 4.5778 1510.9306 7.0146 1518.6001 2.1480 1524.0702 1.2243 1528.9435 6.6935 1539.2642 4.3332 1716.8763 33.6230 1763.8211 185.4146 3012.7720 18.3749 3036.4621 23.7885 3044.1930 36.3702 3057.1413 3.1971 3064.5503 13.2504 3069.2645 9.5881 3099.7817 5.5783 3111.7096 62.2868 3115.1118 12.8314 3116.2818 38.1841 3118.0903 12.8604 3156.4857 18.2280 3162.5978 28.4492 3168.1360 8.2812 > 3.38637 GHz 0.68342 GHz 0.59672 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$