NIST 07021513063D 1 1.00000 -1151.73827 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 48 48 0 0 0 0 0 0 0 0999 V2000 6.8959 2.3843 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8110 3.1661 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5973 2.5708 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5155 1.1837 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6287 0.4058 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8466 0.9790 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 3.3275 0.0717 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8036 4.5525 -0.7515 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4823 -0.9792 -0.4468 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1177 0.2619 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0774 0.9235 -1.6283 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1908 -1.6148 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 -1.0425 1.8047 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4842 5.4070 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5107 6.5715 -0.1683 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2271 -1.2540 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -1.7865 -1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6791 -3.3123 -1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9574 -3.0872 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6477 -3.3564 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4018 -4.8530 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0367 4.8260 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9597 4.8370 2.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4990 4.2939 3.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8209 2.8386 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 0.7205 0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 4.2491 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0164 -1.5549 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4202 -1.7004 -1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7862 -1.4658 -2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3763 -1.3220 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6621 -3.6736 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5220 -3.6553 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9246 -3.8005 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8041 -3.4912 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9349 -3.5757 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8086 -2.9184 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6892 -2.8425 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 -5.0224 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2136 -5.3116 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 -5.3832 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4145 3.8104 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8729 5.4670 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6058 5.8670 2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0934 4.2436 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7267 4.3249 4.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8290 3.2535 3.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3526 4.8851 4.1949 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 1 25 1 0 0 0 0 2 8 1 0 0 0 0 3 7 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 4 26 1 0 0 0 0 5 9 1 0 0 0 0 5 4 2 0 0 0 0 6 10 1 0 0 0 0 6 5 1 0 0 0 0 7 27 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 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 > B6000951 > B3LYP/6-31G* > 4.6924 debye > -1151.73826886 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.2396 0.8005 15.1167 0.3043 24.4751 0.6701 26.6784 0.3016 33.4197 1.0909 43.1498 0.3751 46.2912 0.6810 63.5736 0.0740 80.9794 0.0245 84.9627 0.4778 90.7897 1.2366 100.9558 2.5232 105.7923 0.2539 120.9472 0.9485 129.4946 1.9980 165.2470 1.7160 184.2823 2.8600 217.6948 1.0022 228.7383 3.8852 246.1936 0.4446 249.2832 0.4346 252.2710 0.0461 268.2392 9.6122 270.1343 2.0793 280.0285 1.5821 297.2687 3.7952 321.0527 1.0812 348.2126 5.7895 370.2278 1.8742 377.9699 1.0065 401.4484 1.9561 415.0720 2.0173 460.8976 1.2094 470.8213 6.6235 508.7551 21.1764 540.2835 112.7725 568.7956 1.2754 581.0786 6.9057 618.2970 12.4720 628.4182 27.1730 658.8391 2.9681 686.0125 12.0329 686.5550 8.2901 711.2881 6.1207 727.6920 8.0569 760.0328 7.0346 762.3741 2.7498 764.8709 2.0859 772.6248 5.9403 796.6751 6.2074 814.6002 15.2171 851.7739 10.8003 883.0970 26.6829 896.2448 48.7334 897.8934 6.1931 906.4207 8.8247 908.2858 2.3325 916.1102 17.0560 926.0782 17.0848 940.2928 95.8484 952.6688 12.9692 1016.1076 5.8862 1047.1510 7.5888 1048.5899 10.9389 1057.9973 2.5492 1071.9275 253.9907 1094.3909 172.8429 1118.3580 7.0143 1120.6938 13.8365 1120.9212 14.2661 1123.5266 22.5137 1175.0065 179.4312 1177.7898 238.8591 1192.7431 232.0028 1202.8968 252.2953 1217.5844 162.9500 1242.6043 39.4021 1263.7781 0.2208 1277.7263 79.6757 1285.1463 65.9820 1297.8381 25.6665 1320.5335 18.7852 1322.9119 39.6816 1324.4426 122.9886 1334.3954 5.7444 1342.2233 132.5995 1345.2606 26.1339 1348.7039 15.9958 1398.2528 4.6498 1398.6677 7.1304 1400.5000 9.9852 1418.8661 50.2181 1442.2163 0.4668 1442.2969 1.6254 1444.1771 1.0010 1468.6245 71.5691 1477.8438 37.7094 1505.3613 2.8503 1511.8878 8.4921 1517.0430 4.0873 1525.0982 2.9022 1525.7344 2.3995 1527.9792 6.9771 1528.3347 6.9214 1531.6271 6.7263 1537.0641 4.7992 1539.5725 10.7457 1540.4730 5.2722 1543.2207 207.4361 1635.5672 96.7350 1664.4554 120.6929 1757.7041 134.8474 1854.2699 195.9605 1872.6959 418.9282 3033.7339 18.3429 3039.3683 27.1847 3047.0397 20.1546 3048.9588 16.5132 3049.5324 16.5458 3053.7114 16.5091 3065.8174 18.3085 3066.1495 18.1924 3072.3209 5.1427 3085.9371 4.0103 3088.4848 1.0809 3088.5113 2.3650 3093.7533 7.1773 3113.5557 53.0792 3114.3042 62.2837 3114.4980 16.5697 3117.9691 32.4612 3121.5853 28.4655 3122.9817 28.3660 3133.0675 34.4432 3144.8086 25.9129 3229.6376 8.1398 3242.6164 0.4339 3682.7393 109.6456 > 0.31061 GHz 0.12844 GHz 0.10667 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$