NIST 07021513103D 1 1.00000 -1267.16903 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 56 60 0 0 0 0 0 0 0 0999 V2000 -4.8498 -1.0041 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6305 -1.4147 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4545 -2.7316 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4721 -3.6932 0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6919 -3.2660 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8778 -1.9585 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4783 3.5136 -1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0771 2.1861 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9222 1.1218 -1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2024 1.3429 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6116 2.6719 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7677 3.7343 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9303 6.8423 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5504 6.6483 -1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9996 5.3550 -1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8858 4.2632 -1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2657 4.4562 -1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7960 5.7470 -1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 5.1492 -1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 6.0239 -2.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 5.8267 -2.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2879 4.7450 -1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 3.8716 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 4.0746 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 4.6171 -1.5134 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1043 0.3045 -0.2918 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2705 -5.0925 1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0277 -5.7318 1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 -7.0456 1.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8843 -7.7568 2.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1257 -7.1382 2.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3149 -5.8224 2.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 -0.6956 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5108 -3.0091 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5000 -3.9805 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8254 -1.6677 -0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1102 1.9832 -1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5971 0.1109 -1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5983 2.8723 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1046 4.7527 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3297 7.8526 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8877 7.5087 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4873 3.2542 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9289 3.5949 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8718 5.8977 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1115 6.8556 -2.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 6.5072 -2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 3.0550 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 3.3996 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1782 5.4628 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0813 0.5540 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2124 -5.2000 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8668 -7.5185 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7356 -8.7818 2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9478 -7.6778 2.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2768 -5.3427 2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 33 1 0 0 0 0 3 2 2 0 0 0 0 3 34 1 0 0 0 0 4 27 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 5 35 1 0 0 0 0 6 5 1 0 0 0 0 6 36 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 37 1 0 0 0 0 9 8 2 0 0 0 0 9 38 1 0 0 0 0 10 26 1 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 39 1 0 0 0 0 12 11 1 0 0 0 0 12 40 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 16 43 1 0 0 0 0 17 16 2 0 0 0 0 17 44 1 0 0 0 0 18 17 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 7 1 0 0 0 0 25 50 1 0 0 0 0 26 1 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 32 2 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 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. > 2015-07-02 > 128049-24-1 > B3LYP/6-31G* > 2.5268 debye > -1267.16902721 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 12.4217 0.3136 12.8517 0.5789 16.4638 0.4694 29.9611 0.0102 48.1331 0.3692 51.4893 0.6658 67.6641 0.2016 75.8656 3.3891 83.3152 0.0025 90.9906 0.1730 94.2599 0.0454 137.5262 0.6293 158.2275 1.2092 178.3898 0.0589 201.3188 6.6876 209.3387 0.5621 254.0376 2.2099 261.8701 0.6408 289.7344 29.4704 328.6901 253.8424 346.5067 30.5160 348.9437 0.2606 357.5423 158.2271 360.4897 7.7548 405.0361 2.3981 415.1790 0.1173 416.4612 1.8061 417.4861 0.0912 418.4136 0.1492 421.8477 1.2226 425.8678 0.2540 429.7451 0.0754 445.5406 0.2044 514.3377 22.7398 515.6184 3.0927 518.8722 5.7814 560.0071 2.6521 560.9638 14.1205 588.1294 3.8357 616.0579 14.6607 632.3086 0.0068 632.9665 0.0024 638.6464 0.3212 652.0735 2.3984 656.9643 1.1339 669.3722 2.2893 712.9467 0.9812 714.0767 28.6580 714.3560 16.1858 727.0340 10.4313 727.1518 10.1945 742.7556 0.9341 752.4501 1.4682 778.0921 17.8115 778.2148 75.4277 815.5451 0.0581 818.8722 12.7145 825.0630 0.1074 833.6457 7.3520 837.5946 70.2075 843.5519 15.6755 850.8818 0.5846 858.7075 0.1577 859.0972 0.2273 873.5309 7.8777 894.9562 10.2980 904.1248 0.2766 923.7270 1.0364 924.3885 2.2703 929.1338 0.4112 951.6191 2.9330 953.1589 2.5131 956.7203 3.1186 966.5211 0.6009 967.4044 0.0113 968.6071 0.1595 979.3942 0.0038 992.6339 0.1561 992.7319 0.1375 1016.2610 0.2487 1016.3366 0.2605 1018.3530 0.8909 1018.4267 0.6123 1030.3190 0.0334 1045.7335 1.7057 1045.8946 2.4426 1070.8766 1.4593 1070.9519 1.8991 1112.9792 3.1945 1113.6062 3.1552 1148.5891 5.2105 1156.9091 1.4655 1160.3564 12.8565 1192.5930 0.0904 1192.7592 0.0944 1214.2352 0.7120 1215.2395 14.8011 1216.1604 6.4043 1224.1151 36.6063 1224.7205 46.4766 1263.0391 11.4690 1264.7160 12.0932 1276.5097 4.1602 1286.9653 133.7658 1314.6096 8.4673 1315.4527 21.1277 1317.2575 36.3466 1317.4245 7.0725 1345.6702 300.8634 1349.8277 5.5376 1354.3516 406.2517 1355.9319 0.5056 1360.8416 69.1164 1369.8413 3.3635 1371.9254 84.5593 1384.2801 95.7411 1438.8831 3.8557 1453.8794 46.2847 1474.3893 8.1624 1490.2408 12.1981 1498.0018 2.1410 1525.0724 2.2209 1538.8574 64.3509 1539.4773 340.0342 1556.3259 7.3755 1564.5972 1148.1521 1569.7212 174.9272 1579.3520 115.5665 1619.1078 16.3360 1624.5283 8.7157 1636.4995 1.9801 1638.4754 0.7445 1643.2458 98.4517 1659.4181 147.3883 1660.2172 67.9842 1671.4713 211.5129 1672.5013 88.5326 1681.4722 0.0861 3171.2897 22.1290 3171.4146 34.8940 3172.7125 24.8775 3178.1936 8.2137 3178.2619 7.1387 3184.1009 3.8228 3184.1117 5.8526 3189.7853 25.3772 3190.6420 16.7740 3191.9171 19.7841 3195.2843 12.1858 3195.3427 10.3797 3199.6499 3.1015 3199.7676 5.4531 3202.1413 47.3520 3202.2502 48.4240 3209.7791 43.8647 3209.8593 23.3434 3211.9950 20.8141 3222.4766 3.2926 3225.5839 8.9679 3229.6998 1.6633 3612.8541 17.5945 3613.2903 33.2185 > 0.23084 GHz 0.03721 GHz 0.03228 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$