NIST 07251211083D 1 1.00000 -729.71815 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 32 0 0 0 0 0 0 0 0999 V2000 33.3206 10.3184 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7077 11.4294 -0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7863 10.7766 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8886 12.4042 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6012 12.3023 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8915 11.7074 -2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8799 12.9468 0.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 35.5180 10.6030 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9536 12.5927 -2.4925 O 0 0 0 0 0 0 0 0 0 0 0 0 37.2821 14.8316 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8822 14.3051 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8720 14.9731 0.2999 O 0 0 0 0 0 0 0 0 0 0 0 0 36.7050 14.2885 -3.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 35.8399 13.4567 -3.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6577 13.3111 -4.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8101 10.2831 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 33.2532 9.3182 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 32.3201 11.0305 -1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 31.8786 11.9437 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 35.3130 10.3303 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 33.5977 13.4090 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 33.9713 12.6480 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 34.3957 11.2936 -2.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 36.5881 10.7990 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 35.3881 9.5990 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 38.0032 14.2542 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 37.5429 14.7274 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 37.3170 15.8865 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 34.6543 12.3254 -4.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 33.7046 13.4283 -3.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 34.7422 14.0812 -5.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 1 0 2 4 1 0 3 5 1 0 8 3 1 0 4 5 1 0 4 6 1 0 5 7 1 0 6 8 1 0 6 9 1 0 7 11 1 0 9 14 1 0 10 11 1 0 11 12 2 0 13 14 2 0 14 15 1 0 1 16 1 0 1 17 1 0 2 18 1 0 2 19 1 0 3 20 1 0 4 21 1 0 5 22 1 0 6 23 1 0 8 24 1 0 8 25 1 0 10 26 1 0 10 27 1 0 10 28 1 0 15 29 1 0 15 30 1 0 15 31 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. > 2012-07-25 > 17290-00-5 > B3LYP/6-31G* > 4.6356 debye > -729.718146226 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 43.1327 0.2824 64.7469 6.5115 74.3693 3.6789 83.2005 3.0085 100.2480 1.4668 139.0469 2.5437 167.9483 0.2806 185.7210 0.1702 208.5293 0.8243 234.6995 0.6292 252.0130 4.7576 306.1376 1.7112 349.0018 4.2708 358.0533 5.4867 374.9533 1.3537 408.9165 1.6911 501.3230 0.3562 543.1094 2.9680 575.5538 8.6006 597.5262 14.0415 603.2391 7.3114 625.4811 2.7970 686.3477 11.0781 771.1329 0.2845 792.7793 2.4443 801.6131 1.9526 830.6072 0.0951 869.6765 1.6936 904.9519 1.3862 913.1977 0.7342 924.1732 12.3989 942.7592 0.7892 952.0065 2.1897 975.1479 0.5217 1004.0773 20.4529 1016.8015 4.8834 1029.1507 18.3196 1037.3066 1.9292 1046.5540 26.7622 1070.2438 7.1703 1083.0519 7.5603 1086.5710 26.9784 1092.9106 93.6175 1116.0905 62.8148 1175.4020 25.9712 1193.6486 11.6484 1205.0826 4.8712 1238.5627 22.8939 1258.2159 32.4699 1262.6605 136.7043 1268.5315 109.3768 1283.6986 467.0586 1301.5410 25.5412 1320.5231 0.5661 1330.6517 5.1810 1346.4076 5.1980 1361.5319 1.6013 1366.9834 8.5608 1406.0498 7.8960 1417.8513 36.7973 1422.9353 60.4580 1432.5055 31.6829 1501.4002 10.0161 1504.8101 10.2480 1507.4442 7.0021 1510.2826 5.4295 1516.2460 9.5119 1522.3240 2.7655 1541.3302 5.4835 1826.6120 195.8158 1837.7283 322.2057 3064.1641 4.8485 3064.7121 13.4182 3065.2870 13.3940 3073.1406 38.4223 3080.0707 14.7882 3092.7535 41.3495 3099.8871 1.5004 3100.6424 15.5096 3119.1953 48.4879 3124.5778 40.5480 3127.5828 5.8705 3137.5105 4.4497 3143.4937 13.4003 3151.5139 9.9693 3178.7718 8.5800 3183.3408 6.7829 > 0.74669 GHz 0.58644 GHz 0.41260 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$