NIST 08021421183D 1 1.00000 -618.55744 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 32 0 0 0 0 0 0 0 0999 V2000 -0.5276 2.4105 -2.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0435 1.0045 -2.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4317 2.8214 -1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0144 0.4279 -0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3391 0.7804 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 -1.0943 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 1.0464 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 1.9318 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8971 -0.0815 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2728 2.4292 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0695 -0.5846 1.5864 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 -1.4069 2.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0804 -0.3096 0.9507 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 -2.8504 2.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9031 3.0666 -3.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4308 0.3665 -3.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0688 0.9388 -2.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 3.8216 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3927 -1.5759 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3758 -1.5723 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1364 -1.2824 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1348 0.7957 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 0.6623 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0797 2.1376 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5283 1.9178 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 2.2852 -0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1973 3.5078 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2922 -0.9691 3.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4245 -1.3311 3.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 -3.4502 3.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 -3.2846 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 -2.9102 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 15 1 0 0 0 0 2 1 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 2 1 0 0 0 0 5 9 1 0 0 0 0 5 4 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 5 2 0 0 0 0 8 3 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 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. > 2014-08-02 > 35044-59-8 > B3LYP/6-31G* > 1.5268 debye > -618.557439389 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 40.2468 1.2196 63.6076 0.6895 78.2475 0.7695 96.4438 0.4618 112.1391 0.2586 140.1152 0.1008 168.5919 1.0904 194.8789 0.5000 234.7190 1.0300 254.5248 0.9676 269.7081 0.4980 285.9290 0.1314 306.7136 0.8659 318.7495 1.5821 331.8389 0.8783 364.7031 15.9310 380.3951 1.2057 401.2671 1.6742 432.9636 1.8135 474.0288 4.4371 482.0169 3.9450 558.8916 0.6202 566.7591 1.6213 617.0351 8.6032 700.6189 7.0175 750.2245 11.2716 773.2712 7.1636 790.0922 11.5668 840.4191 6.4131 851.9373 0.8255 882.1278 5.7402 910.7189 1.7453 931.2394 0.4854 957.9369 0.7613 986.6778 0.1954 997.6615 0.5813 1024.9057 3.7151 1031.0578 9.1833 1049.5414 2.3407 1062.3625 12.3137 1072.8611 21.8334 1096.0441 116.2262 1130.6582 67.1230 1159.2169 23.3269 1200.7139 3.6528 1206.7314 15.3887 1219.6349 137.4002 1234.5253 91.7605 1249.8526 104.5899 1288.2563 148.1075 1320.6684 60.7676 1344.5744 6.1155 1375.0441 1.9613 1418.2073 4.3887 1419.8351 8.0558 1439.2146 15.3439 1442.8949 10.3057 1446.7377 0.6956 1446.8912 3.4924 1495.0242 1.8995 1508.6358 10.6260 1514.5633 8.8904 1514.8212 14.2972 1516.5173 1.2097 1518.0121 6.4445 1529.7967 2.3225 1534.3169 2.7374 1536.2073 9.0920 1547.3360 7.4194 1626.2929 57.4407 1715.5682 7.5074 1771.7889 205.2240 2987.2869 29.2942 3042.7539 30.6396 3043.4297 23.0729 3049.3694 23.7050 3059.1968 18.9004 3066.2182 27.4126 3087.6591 18.9824 3091.2995 31.1854 3104.7152 31.3324 3112.5342 30.1554 3122.7255 30.4222 3138.4617 9.4377 3148.8182 10.0495 3157.9651 25.8547 3165.1934 17.3460 3170.5596 6.4468 3191.8613 14.3357 3192.3612 28.2352 > 1.09532 GHz 0.52485 GHz 0.40498 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$