NIST 07011523153D 1 1.00000 -708.83695 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 56 55 0 0 0 0 0 0 0 0999 V2000 7.8303 2.2921 2.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9285 2.1200 4.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6854 3.0248 4.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0964 1.4260 2.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6424 2.7094 3.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9889 1.5062 1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 3.6055 3.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5881 2.8893 1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 3.3713 2.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5405 3.4217 2.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 1.9811 2.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3133 4.7054 2.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 1.6564 3.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4584 5.9742 1.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 0.3402 3.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0409 6.2411 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 -0.9207 3.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1970 7.5105 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2708 2.0440 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1054 3.3527 2.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6131 1.0685 4.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5244 2.3222 5.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2038 2.9422 5.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.0748 4.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6784 1.6950 3.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7995 0.3773 3.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0903 2.8210 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 1.6529 3.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8112 0.7846 1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4054 1.1704 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7194 4.6563 3.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9311 3.4802 4.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1348 2.8175 0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7779 3.6092 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5695 4.1329 2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 3.5481 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9815 3.5989 3.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2730 2.6352 2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4624 1.2106 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 1.9270 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9310 4.5248 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0213 4.8959 2.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 1.6197 4.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1585 2.4814 3.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0220 6.8497 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5612 5.9256 2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 0.3713 2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5925 0.2723 4.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4856 5.3832 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9464 6.3276 -0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3261 -1.8263 3.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5723 -0.9425 2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6075 -0.9811 4.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9311 7.6902 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7385 8.3934 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2636 7.4393 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 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. > 2015-07-01 > 593-45-3 > B3LYP/6-31G* > 0.0453 debye > -708.836947725 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 12.8534 0.0005 13.7027 0.0001 20.6167 0.0008 31.4604 0.0008 40.2991 0.0010 49.5739 0.0012 59.1414 0.0026 67.2080 0.0004 87.7546 0.0196 95.1473 0.0178 109.7781 0.0114 125.0737 0.0071 131.1766 0.0193 163.4324 0.0253 166.0917 0.0136 187.9239 0.0500 204.9470 0.0642 228.4909 0.0454 232.1789 0.0175 248.8461 0.0057 252.4897 0.0501 265.1089 0.0717 286.6074 0.0421 292.9434 0.0722 304.2034 0.0577 340.0106 0.0744 360.4834 0.3312 417.2767 0.0831 445.1352 0.1126 466.0991 0.0799 497.2845 0.1014 513.7273 0.3539 522.6184 0.4630 724.7726 3.5887 725.6535 2.7224 737.7707 7.9547 745.9665 0.9209 762.9715 5.0165 781.6198 1.5596 790.7657 0.0841 803.4696 1.6094 822.6243 0.1037 855.1180 0.8021 856.9767 1.0817 872.5891 0.4816 877.3496 0.4774 884.0107 0.2499 899.7220 2.8437 921.2621 3.4123 941.3561 0.3663 951.3359 1.2271 962.2325 1.3702 991.4068 1.0923 1006.0855 0.2306 1018.4122 0.2426 1027.5349 0.8530 1037.2731 0.6485 1053.1210 0.1586 1060.8818 0.0446 1078.7010 0.6936 1084.3866 0.3357 1089.3770 0.5904 1095.3106 0.2047 1097.2790 0.4690 1108.5020 0.0281 1113.3952 0.1827 1117.8890 0.2282 1133.9413 0.2532 1158.9651 0.2968 1171.3969 0.2413 1186.2959 0.0349 1203.9775 0.2796 1221.6374 1.2707 1235.6794 1.1416 1260.5460 0.1253 1283.0525 0.1893 1285.3102 0.2663 1298.1879 0.3420 1304.5237 0.6229 1317.7274 0.8582 1322.0335 1.2855 1333.5026 6.2956 1337.2916 2.1349 1340.3502 0.2968 1346.7679 0.2967 1349.9404 2.9633 1351.6746 2.1657 1352.9932 2.7886 1355.5218 0.2063 1364.8216 5.0022 1370.1831 2.5948 1396.3714 11.8685 1399.0712 12.8155 1402.1515 0.4072 1404.2108 0.5135 1407.8121 11.8052 1409.0643 4.1413 1415.8974 0.1739 1424.6997 2.2308 1428.4150 2.4471 1428.9836 14.0340 1430.9033 0.9126 1440.2235 1.3317 1442.6424 4.5246 1509.3960 1.4608 1511.5659 2.0276 1512.7634 0.1250 1514.0444 2.0040 1515.6608 1.8166 1517.5861 1.0400 1519.1119 1.2989 1519.2865 0.9943 1521.5459 3.0369 1522.1310 1.8274 1523.0478 1.7157 1525.6431 0.6631 1529.6053 5.0005 1530.0205 1.9707 1531.1829 7.0759 1532.8525 7.5738 1536.9253 0.7451 1538.4312 6.9136 1539.0609 1.9142 1541.6463 3.1054 3012.0782 4.2878 3013.4464 8.5188 3013.9615 14.8529 3014.8781 8.0294 3015.6036 7.8541 3016.6534 25.1957 3017.9845 7.1008 3020.2556 12.5074 3022.5785 23.6250 3023.4269 10.3628 3026.1446 12.5095 3028.8350 80.1566 3030.4297 78.2158 3031.2646 12.5925 3031.9474 38.4733 3033.4016 32.5863 3038.8470 1.8766 3039.6794 38.7473 3042.5735 15.8736 3043.1197 21.0003 3044.3186 1.9993 3047.9519 20.4071 3048.3708 29.8646 3049.8411 5.8914 3052.0589 62.2929 3056.7179 1.1590 3058.4578 17.2396 3062.4388 59.9167 3063.6330 45.3571 3075.5435 159.6700 3076.4762 37.1332 3078.4698 134.5552 3080.8931 122.4956 3084.5097 60.6652 3106.2145 64.8791 3106.3343 70.0803 3109.9073 45.7826 3115.9331 52.6810 > 0.59253 GHz 0.09655 GHz 0.08818 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$