NIST 07161213453D 1 1.00000 -857.80661 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 55 57 0 0 0 0 0 0 0 0999 V2000 1.5110 1.8017 -2.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 0.2770 -2.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 -0.4037 -1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8234 2.3078 -1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 1.7900 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6426 0.2227 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4263 -0.2835 1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 0.4630 1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7743 2.5389 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 1.9856 1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9532 2.6575 1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9762 4.2146 1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0630 4.7219 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6697 4.0719 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7449 -1.8980 -1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6692 -0.3454 -1.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3382 2.0783 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 2.3079 2.7677 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5304 4.8008 2.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4237 4.6354 1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9347 5.4313 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0148 2.2273 -3.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.1345 -2.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8336 -0.1213 -3.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 -0.0054 -2.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2234 1.9726 -1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7793 3.4017 -1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 -0.1899 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7682 -0.2151 2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -1.3536 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1688 0.1017 2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4751 0.2469 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 2.3603 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4705 2.2806 2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5286 2.3135 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9651 5.8135 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5452 4.5108 -0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0959 4.5092 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1339 4.3160 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2489 -2.4806 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 -2.3453 -2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 -2.0244 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8880 -0.7467 -2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 0.6681 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2224 -0.9603 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 3.1532 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6047 1.6031 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5771 1.7161 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2479 1.6266 2.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6103 5.8940 2.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1758 4.4337 3.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5066 4.5193 3.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1022 4.2308 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9956 5.6675 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3309 5.8834 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 6 5 1 0 2 1 1 0 1 4 1 0 9 14 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 3 2 1 0 3 15 1 0 5 9 1 0 3 16 1 0 7 6 1 0 5 17 1 0 8 7 1 0 10 18 1 0 10 8 1 0 12 19 1 0 10 9 1 0 12 20 1 0 6 3 1 0 20 21 2 0 1 22 1 0 1 23 1 0 2 24 1 0 2 25 1 0 4 26 1 0 4 27 1 0 6 28 1 0 7 29 1 0 7 30 1 0 8 31 1 0 8 32 1 0 9 33 1 0 11 34 1 0 11 35 1 0 13 36 1 0 13 37 1 0 14 38 1 0 14 39 1 0 15 40 1 0 15 41 1 0 15 42 1 0 16 43 1 0 16 44 1 0 16 45 1 0 17 46 1 0 17 47 1 0 17 48 1 0 18 49 1 0 19 50 1 0 19 51 1 0 19 52 1 0 20 53 1 0 21 54 1 0 21 55 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. > 2012-07-16 > 14699-32-2 > B3LYP/6-31G* > 2.0554 debye > -857.806611466 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 50.1010 0.2531 62.5657 0.1220 77.5647 2.2031 92.6218 0.3949 128.7399 22.0243 151.8090 2.2683 171.2427 11.5064 194.9215 5.4672 214.3830 6.8891 234.8690 0.3675 239.6093 13.9778 251.6171 1.1593 254.3494 7.4296 267.5319 1.3077 275.5982 5.7994 281.2159 0.3516 290.1303 0.5463 300.1901 0.0835 307.8292 1.0003 311.1540 2.5825 331.8404 0.3850 351.0035 5.5946 358.4406 13.6622 374.0585 1.3493 384.3365 6.9982 408.7042 2.8469 415.1552 1.7194 424.6577 0.5108 442.0414 1.6369 455.1432 4.1243 468.6467 0.8116 472.6334 1.8158 494.3644 0.6781 521.5825 0.0607 551.7117 2.9078 565.1341 1.8266 586.6139 0.9740 619.3404 3.0462 642.4762 2.5677 699.5522 5.1864 715.5251 0.9655 747.7437 1.1421 752.8966 0.5814 791.4236 1.0082 813.1451 0.0809 826.7987 2.2632 865.3464 5.2257 874.0645 5.6321 891.7762 4.6255 906.3708 8.3157 915.9070 1.6358 922.0689 0.6739 932.6826 31.9287 942.0388 1.8185 942.9664 2.0594 949.7724 5.4390 960.0560 3.4522 983.8728 1.5826 991.5619 8.9224 1002.3301 16.8375 1016.9643 1.3480 1018.3852 1.1444 1029.9397 5.9068 1038.6741 10.3967 1049.5956 12.5863 1052.9566 2.6383 1070.2834 6.4624 1074.5482 1.5038 1078.6223 4.8654 1084.4343 3.3142 1090.7861 3.1915 1102.0720 2.7977 1111.6671 16.7067 1128.1353 4.9171 1160.9396 2.6985 1177.8549 14.2659 1184.6327 2.4849 1205.3026 0.3604 1210.4852 9.5416 1230.5506 12.2817 1233.5851 11.7984 1243.1189 8.0281 1252.1201 0.0878 1258.8710 8.0523 1278.5148 3.8618 1301.7545 13.5622 1304.4881 0.6152 1319.0872 23.0442 1322.8136 1.1551 1337.6086 1.1879 1350.9513 1.3451 1360.4086 0.3968 1366.6596 1.7715 1376.4419 0.9170 1382.0843 6.5795 1386.3549 1.3415 1390.4659 0.4010 1393.1996 1.2292 1402.6367 1.1647 1404.3564 1.2880 1412.5830 1.3791 1418.3496 2.8227 1424.2357 16.7640 1429.8014 3.9805 1435.6276 11.3672 1447.2906 13.0637 1454.3352 7.0149 1476.1150 1.9062 1498.3411 0.2968 1509.3965 1.5781 1511.0076 0.1008 1513.4807 0.6014 1517.1131 0.8486 1519.8273 11.8495 1522.7224 2.6653 1525.8645 4.8842 1530.2177 2.1910 1531.1312 4.0684 1533.0633 0.3197 1534.2909 1.3672 1537.8132 6.2545 1541.3881 8.3838 1546.4386 17.3443 1548.4287 7.9125 1723.7390 14.2115 2998.4578 10.0028 3013.8488 21.2109 3019.4784 15.0705 3021.2830 52.1716 3022.6085 9.9010 3025.2648 22.3108 3036.5274 28.0559 3040.5345 24.6237 3041.6875 28.9110 3048.6381 22.4813 3050.3151 39.0669 3051.4548 14.6609 3058.7821 65.9719 3059.8906 24.9644 3062.4012 32.1855 3073.6073 10.1355 3077.0622 55.3590 3078.8398 60.9426 3083.1507 36.0973 3093.2049 40.3755 3102.3146 19.4323 3105.8578 27.6512 3108.9843 54.3206 3113.1052 32.1146 3114.5599 46.0721 3119.8104 39.2514 3120.0846 48.0143 3135.2084 23.3613 3138.6449 25.7316 3150.7848 46.6060 3166.6864 12.7297 3172.0938 10.9704 3239.2807 22.2132 3776.9761 6.9727 > 0.55341 GHz 0.20626 GHz 0.20235 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$