NIST 07241417563D 1 1.00000 -592.66648 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 24 0 0 0 0 0 0 0 0999 V2000 6.6964 3.9639 -1.2267 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1602 2.8700 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 1.7096 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6566 2.7145 -0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6472 0.3738 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9329 1.9896 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2963 1.8640 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4611 3.5274 -1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7358 -0.6611 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0312 0.9554 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6922 1.8598 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8454 3.4302 -1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4316 -0.3731 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4670 2.6140 -0.6702 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6543 0.1424 -1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 3.0273 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7278 1.2337 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9996 4.2193 -2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0444 -1.6913 -0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0144 1.1810 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2117 1.2156 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4918 4.0403 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 -1.1810 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 4 2 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 6 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 10 2 0 0 0 0 13 23 1 0 0 0 0 14 11 2 0 0 0 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. > 2014-07-24 > 14548-46-0 > B3LYP/6-31G* > 3.2687 debye > -592.666477690 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 41.9705 0.4877 65.3052 0.0906 95.2996 0.4130 136.6858 4.7003 213.6583 1.6074 236.4645 5.6984 287.8258 0.4567 378.9824 4.5322 391.4142 0.2851 420.4003 0.1146 447.9894 1.7209 460.3097 4.0553 578.0477 2.0144 631.6631 0.0802 651.8316 56.0875 682.5486 2.1407 699.7396 3.5515 717.4792 62.3330 734.2529 3.3836 764.5960 10.8128 805.2913 7.9767 863.1043 10.0204 871.8851 3.1703 903.7230 2.4680 948.5229 26.1194 962.0942 18.7260 983.5140 1.5109 990.6283 3.1027 998.7826 1.6587 1008.6335 0.2625 1012.3840 4.3831 1018.7403 1.9519 1057.5045 1.0164 1098.7952 5.3571 1114.4601 4.3014 1119.8779 0.9608 1177.5409 7.7775 1195.4360 0.0968 1213.7155 18.2028 1253.4806 4.9301 1292.9905 129.8049 1305.7588 162.8096 1351.3167 25.4448 1365.4748 18.6371 1368.7331 2.9110 1454.0132 25.7697 1493.5830 16.6232 1535.7937 0.5685 1539.6932 3.0180 1608.2860 21.5079 1635.8565 7.1847 1647.0627 8.0406 1657.4691 23.4691 1745.3809 144.0519 3175.3556 29.7071 3179.8264 24.5406 3188.0059 0.0532 3198.7153 11.0866 3208.8575 27.4567 3218.0303 5.7660 3221.6960 9.2009 3226.0183 6.5524 3229.5551 4.3367 > 1.74317 GHz 0.40438 GHz 0.34554 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$