NIST 08031214563D 1 1.00000 -586.02692 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 39 40 0 0 0 0 0 0 0 0999 V2000 1.2234 4.4792 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 4.3936 1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2752 2.9517 1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6448 3.6532 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 2.2134 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 2.0606 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 0.5984 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1633 -0.4196 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 -0.1980 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3012 1.2644 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1961 4.1665 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 2.4234 2.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1885 1.3432 3.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 3.5307 3.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6150 -1.8579 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 5.5209 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8588 4.1111 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1955 5.0730 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1033 4.7484 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3575 2.9767 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 1.8680 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1216 2.4639 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0798 0.3699 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3085 -0.8426 1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 -0.5501 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 1.5003 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7683 1.4176 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 5.1969 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 3.5750 -1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 1.9682 2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0671 0.9778 4.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1174 0.4849 2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2021 1.7581 2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 3.0889 4.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 4.2751 3.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 4.0596 3.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 -1.9454 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 -2.3614 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 -2.4251 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 6 3 1 0 4 5 1 0 5 10 1 0 6 7 1 0 8 7 2 0 9 8 1 0 10 9 1 0 6 5 1 0 4 11 2 0 3 12 1 0 2 1 1 0 12 13 1 0 1 4 1 0 12 14 1 0 3 2 1 0 8 15 1 0 1 16 1 0 1 17 1 0 2 18 1 0 2 19 1 0 3 20 1 0 5 21 1 0 6 22 1 0 7 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 10 27 1 0 11 28 1 0 11 29 1 0 12 30 1 0 13 31 1 0 13 32 1 0 13 33 1 0 14 34 1 0 14 35 1 0 14 36 1 0 15 37 1 0 15 38 1 0 15 39 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. > 2012-08-03 > 6980-46-7 > B3LYP/6-31G* > 0.4987 debye > -586.026924252 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 39.6920 0.0449 89.2705 0.0122 96.7071 0.0589 103.5682 0.0348 157.8967 0.0441 183.0084 0.4249 189.2663 0.1012 221.2146 0.0497 224.1094 0.0748 253.6492 1.1311 286.6664 0.1760 299.6571 0.3348 316.5104 0.5947 337.4437 0.4684 367.1212 0.5986 378.1098 0.2176 401.0549 0.5151 425.2292 0.1457 443.4576 1.9415 471.2293 1.6678 498.8700 1.0938 525.2103 0.0973 558.2892 0.5175 629.9810 3.1285 665.2184 0.9616 711.4557 0.2978 732.5942 0.4848 740.7841 0.6089 796.5110 3.5699 811.8307 0.3276 852.2303 0.3807 860.9396 1.8676 900.7925 0.5460 919.1365 26.4462 920.9191 24.4227 931.3007 0.5498 948.3782 5.5498 962.7112 2.0255 973.6996 0.1810 987.8320 0.6964 991.9384 0.5176 1012.7234 0.4221 1045.5360 3.0244 1052.5669 1.1523 1064.4595 0.9422 1069.5368 4.9274 1087.1398 2.3280 1091.9505 1.6752 1129.7142 2.2986 1141.5242 0.5233 1148.7737 0.9976 1180.8077 1.5209 1197.8748 1.5070 1200.2907 7.9522 1213.6200 1.0556 1242.3060 1.1252 1265.1738 1.1185 1302.0584 1.8039 1310.9951 0.8551 1327.0107 1.5101 1335.0874 1.7142 1344.5857 0.6152 1355.0843 2.1817 1359.8264 1.9512 1366.6242 2.4932 1369.7095 0.7616 1383.0660 3.3936 1390.9554 6.0517 1399.7868 1.7712 1413.0870 0.8663 1421.5144 2.0930 1426.6660 3.6341 1442.1874 1.5166 1451.7615 11.6113 1479.6588 1.6904 1505.2737 2.8873 1508.9298 5.2600 1512.3495 5.2350 1516.9315 4.4459 1521.7223 2.2099 1522.4908 5.6771 1530.0651 5.2778 1535.7912 3.5543 1537.6009 3.1369 1552.6901 3.2336 1728.2368 15.5084 1744.0774 2.3592 2978.9688 17.4026 2998.1136 32.0992 2998.7256 31.4757 3019.9385 31.7669 3023.2189 48.3954 3023.9942 2.6468 3034.1262 37.4189 3037.1880 20.3768 3041.1469 43.8297 3043.9170 34.4602 3055.8336 29.3957 3065.6489 48.9433 3066.5528 27.4601 3082.4618 43.0386 3093.0473 7.1572 3100.9259 17.8880 3103.3771 75.9716 3107.6157 62.1493 3118.0460 18.3770 3125.8829 32.0950 3136.4323 39.8855 3149.3365 13.7552 3162.0363 19.6120 3224.0945 21.3342 > 0.70644 GHz 0.57043 GHz 0.37132 GHz > Gaussian 09, Revision C.01 > Jeffrey Qiu $$$$