NIST 08061409233D 1 1.00000 -805.69917 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 33 0 0 0 0 0 0 0 1 V2000 6.4718 1.9697 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1618 0.7707 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0704 2.0075 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4728 -0.4179 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3596 0.8057 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3590 3.1474 -0.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0852 -0.3862 -0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8783 0.6586 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3278 0.6980 0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3979 1.4062 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0498 4.3534 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2309 1.8450 -0.9699 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3140 -0.4153 -0.7761 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8986 2.2033 -1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0338 2.8350 -2.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 1.2560 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8415 1.8847 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 2.6793 -2.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0301 2.8775 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2471 0.7729 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0078 -1.3539 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5161 -1.2923 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3368 1.1213 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4084 -0.3695 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 0.7665 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2745 5.1125 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6248 4.2759 0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7215 4.6424 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9732 2.3307 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 3.4548 -3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4008 0.6431 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 3.1638 -2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 5 8 1 0 6 11 1 0 8 12 1 0 8 13 2 0 9 10 1 0 12 17 1 0 1 2 1 0 2 4 2 0 4 7 1 0 7 5 2 0 5 3 1 0 1 3 2 0 10 14 1 0 14 15 2 0 15 18 1 0 18 17 2 0 17 16 1 0 10 16 2 0 1 19 1 0 2 20 1 0 4 21 1 0 7 22 1 0 9 23 1 0 9 24 1 0 9 25 1 0 11 26 1 0 11 27 1 0 11 28 1 0 14 29 1 0 15 30 1 0 16 31 1 0 18 32 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. > 2014-08-06 > U307789 > B3LYP/6-31G* > 3.3186 debye > -805.699165955 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.4048 0.0473 26.1664 1.9531 43.1881 0.2984 58.9351 0.2607 74.2896 1.2573 95.5865 3.7730 126.5149 0.3913 149.3609 0.2764 214.9875 1.3853 225.2779 0.5202 251.6868 0.3324 258.3539 0.0357 291.5131 0.1755 303.5016 1.1069 320.7853 7.4575 401.8446 3.6525 427.6195 1.0909 450.1200 2.1384 458.6141 0.7051 502.4346 10.5691 528.3429 1.7444 544.2582 4.4095 565.7784 1.4566 590.1432 2.2969 607.5620 3.9942 680.4847 7.8889 699.8858 10.6852 700.9707 7.4766 754.7410 2.4372 768.1698 47.1786 786.0795 18.3450 791.8562 13.4608 816.1959 12.4231 865.1402 4.7070 868.0180 2.6334 884.2526 4.4697 915.3170 7.5316 942.4587 15.3341 968.1097 1.1862 968.8346 0.2185 991.2788 0.5929 1019.1086 4.1594 1034.3187 0.8914 1065.6943 39.4515 1074.7540 6.5950 1076.9821 78.9526 1111.6215 57.0302 1121.1628 12.1157 1153.5579 65.6068 1182.2455 1.1670 1184.9862 193.9093 1196.3336 2.3177 1199.8747 11.2754 1218.3769 10.1339 1264.4564 631.9464 1276.6929 20.2819 1301.2457 92.5896 1331.8961 42.7988 1335.1093 288.6122 1357.2073 24.7237 1363.0040 36.1909 1442.5019 0.0862 1477.9032 26.2642 1487.0644 72.5268 1508.0909 13.9064 1517.1460 5.5250 1524.2136 5.3761 1526.0714 8.2281 1530.1598 88.0834 1541.1409 49.1195 1544.7996 35.8511 1631.7016 22.6759 1649.0671 49.1754 1659.8137 68.3286 1664.1630 29.5644 1791.8546 244.6417 3030.0624 56.7484 3044.2954 29.1467 3091.7313 37.4281 3099.6427 19.8759 3125.6262 18.9442 3163.2691 18.6616 3182.1703 8.4783 3190.3811 7.2307 3199.5225 28.8691 3211.1267 18.0439 3220.8346 7.9978 3230.8866 2.5907 3231.4381 6.4692 3235.6905 10.3331 > 0.92405 GHz 0.21523 GHz 0.19035 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$