NIST 08091210383D 1 1.00000 -391.87993 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 27 0 0 0 0 0 0 0 0999 V2000 69.7689 30.1059 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 68.7175 29.2537 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 68.6439 27.8088 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 69.7874 31.5356 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 67.5984 26.9498 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 70.7785 32.2121 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 67.8434 26.5966 1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 66.5125 26.5219 -0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 70.5902 33.6537 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 72.1415 31.6481 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 70.7533 29.6358 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 69.5370 30.0855 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 67.7290 29.7225 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 68.9526 29.2535 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 69.6337 27.3407 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 68.4432 27.8381 -1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 68.8506 32.0715 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 68.8056 26.0795 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 67.8894 27.4918 1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 67.0564 25.9466 1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 65.7566 25.9084 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 66.3391 26.7686 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 69.5903 34.0231 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 70.7398 33.7802 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 71.3257 34.3060 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 72.9296 32.2317 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 72.3427 31.7136 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 72.2616 30.6043 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 1 0 3 5 1 0 4 6 2 0 5 7 1 0 5 8 2 0 6 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 7 18 1 0 7 19 1 0 7 20 1 0 8 21 1 0 8 22 1 0 9 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 10 27 1 0 10 28 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. > 2012-08-09 > 40195-09-3 > B3LYP/6-31G* > 0.7351 debye > -391.879928377 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 29.7547 0.0157 37.9892 0.0681 73.1858 0.0784 90.1909 0.0641 100.7405 0.0640 155.7640 0.2327 173.5108 0.6885 186.9249 0.2652 220.8846 0.0761 253.3114 0.0649 305.3938 0.2592 357.2588 1.2538 398.1224 0.8972 407.9142 0.4878 450.2217 4.7875 473.6623 0.3989 540.4004 3.6417 554.8116 4.8936 728.2440 0.2501 747.6954 2.1444 785.3888 0.3907 838.5583 1.1272 865.5472 7.1713 881.6603 4.3380 922.9445 39.4066 973.8909 0.4696 984.6148 0.3083 1009.4621 0.1212 1023.3936 1.5389 1030.9966 2.0420 1040.5897 0.4305 1054.7313 1.6149 1087.3114 1.1997 1102.6124 7.1047 1118.8631 0.2925 1145.1849 10.0614 1168.3332 3.4147 1246.9885 2.6903 1273.5269 2.0204 1299.0768 5.2903 1325.0162 2.4026 1341.4148 1.3551 1360.5163 2.5528 1398.5470 2.0574 1410.2834 2.6483 1440.1995 4.9973 1441.3193 6.0582 1452.1279 0.5682 1472.6674 0.1573 1502.6549 0.6531 1505.1668 2.0689 1507.6171 0.1049 1514.9800 6.6244 1521.5242 5.8988 1522.0733 11.5158 1527.4909 7.0312 1528.8298 0.5087 1536.2115 4.7547 1734.7916 15.9891 1754.9231 1.3625 3007.2442 13.8302 3009.9271 38.7122 3022.3584 28.1256 3030.8405 55.1079 3033.1345 25.6574 3039.5673 29.8617 3059.8937 3.2816 3065.4427 8.6422 3070.2965 44.9346 3074.5226 15.9901 3081.1971 35.4531 3092.5585 55.6216 3119.7143 5.7438 3125.7951 26.1953 3128.2643 56.3660 3143.9045 32.4075 3154.3310 12.5208 3229.7602 23.5129 > 3.16275 GHz 0.40941 GHz 0.39970 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$