NIST 08101209293D 1 1.00000 -634.03981 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 18 0 0 0 0 0 0 0 0999 V2000 50.9803 10.8116 -0.5417 S 0 0 0 0 0 0 0 0 0 0 0 0 49.4603 9.9232 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 52.1823 9.5126 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9414 10.1186 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 48.2292 10.8143 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 54.4903 8.6472 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 53.4117 9.6921 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3596 9.0062 -0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 49.5764 9.6360 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 51.8901 8.5539 -0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 46.0732 10.7724 0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 46.7612 9.1995 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 46.9888 9.8481 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 48.3664 11.7444 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 48.1439 11.1014 -1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 54.8670 8.4574 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 54.1313 7.6991 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 55.3521 8.9719 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 53.6707 10.6594 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 5 1 0 3 7 2 0 4 5 1 0 6 7 1 0 2 8 1 0 2 9 1 0 3 10 1 0 4 11 1 0 4 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 6 16 1 0 6 17 1 0 6 18 1 0 7 19 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. > 2012-08-10 > 33922-70-2 > B3LYP/6-31G* > 1.5275 debye > -634.039812162 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 38.1720 0.6347 61.4543 0.9522 83.1023 0.6561 119.7079 2.7032 201.3630 1.1962 224.2554 0.7721 244.4357 0.0514 257.4964 0.4107 297.1622 1.1211 360.6115 0.7088 435.5942 0.5011 746.3908 5.2407 757.3867 4.0434 781.3515 1.2940 813.5778 3.8023 879.6471 0.4734 913.5159 4.0300 963.7492 33.8810 990.2779 26.5982 1051.0945 0.1224 1074.6449 0.1816 1079.7064 2.2563 1112.5413 3.7300 1127.7716 3.7593 1258.5837 0.2173 1274.5374 41.5761 1297.9125 9.6993 1335.7122 0.8318 1338.4214 0.7096 1394.5920 1.2173 1439.0467 1.0371 1440.5744 4.2332 1507.8673 6.3141 1515.1714 6.0740 1518.5577 8.5228 1523.4959 0.2625 1529.1941 6.6252 1539.1129 3.3845 1703.8937 2.7384 3031.1005 43.6866 3044.3856 12.7512 3044.8478 8.9703 3053.9044 53.4100 3076.1316 1.5514 3077.5299 24.3487 3101.9355 1.1512 3116.0719 62.6343 3117.0578 19.1358 3117.6262 43.9833 3145.3888 17.3127 3163.7494 19.0516 > 7.75526 GHz 0.70784 GHz 0.66808 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$