NIST 07081514073D 1 1.00000 -1261.56645 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 45 44 0 0 0 0 0 0 0 0999 V2000 3.0909 2.5775 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2753 4.1068 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7753 4.4296 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 4.6722 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 4.7546 -1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4528 3.8077 1.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7935 3.9437 1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5908 4.7605 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9041 4.9125 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0279 4.2359 -2.3777 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1127 3.8600 -3.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 3.9533 -3.1682 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8013 3.3438 -4.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1011 2.9318 -5.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2681 3.3898 2.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9031 6.0980 1.3383 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5803 6.9056 2.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7904 8.0921 2.2817 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9863 6.2809 3.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6782 7.0442 4.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6931 2.2508 0.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1618 1.3853 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 1.1574 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 0.3380 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7936 0.8806 -1.6522 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6142 2.1255 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4719 2.1477 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1582 4.0415 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9118 5.5149 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2773 4.2339 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 4.4231 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 5.8374 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4505 4.5471 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1008 5.2269 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5134 5.5012 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3930 4.4455 1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8864 3.3189 -4.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5881 2.5488 -6.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 2.9680 -5.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 5.2114 3.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 6.6215 5.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8589 8.1147 4.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 1.6842 0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 0.1596 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 -0.1713 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 16 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 7 15 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 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. > 2015-07-08 > 4986-89-4 > B3LYP/6-31G* > 1.6855 debye > -1261.56645197 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.2689 0.0059 18.9208 0.2475 24.2962 0.7070 27.4499 3.3938 32.8821 0.0288 40.8465 6.6519 41.9138 1.6610 44.4310 7.3370 54.0232 0.5204 60.1461 3.2489 79.3713 0.0843 88.9822 0.6193 91.3901 0.2290 125.3975 1.6462 129.4870 3.2761 130.2306 0.9050 150.8828 0.4832 163.8550 2.5238 168.2762 0.1009 193.7749 1.8319 205.7723 0.0328 227.6274 0.1191 236.7905 5.2826 260.7809 9.3020 276.5182 3.6455 307.6062 7.4138 317.8779 0.8037 329.4848 1.0598 329.8881 1.7423 369.3399 31.3730 418.1390 1.5096 455.7814 4.6749 493.7070 0.0799 501.9702 0.2466 502.5281 0.2361 523.2219 0.4763 524.1887 2.3775 541.0569 16.0470 542.9091 9.1829 583.8110 4.0001 595.4835 11.1413 649.0889 17.2590 661.2516 0.0463 675.0746 4.2826 700.2859 0.1057 807.7878 23.3465 808.0824 20.9096 811.3895 8.1519 811.8721 47.5688 816.0362 2.9726 826.7314 0.5737 837.1972 0.3837 871.7693 10.8979 903.4705 41.3951 931.0427 4.2231 952.7075 7.1033 963.9366 7.3188 997.2434 19.5454 998.1716 9.6229 1002.4395 3.7837 1003.2837 7.6889 1021.5175 18.1676 1023.4815 23.2171 1026.1991 33.1399 1027.1169 14.4431 1033.2758 47.8350 1036.7342 43.1925 1063.7029 14.7023 1071.9451 55.3370 1078.3612 37.4544 1093.2646 10.3223 1094.4968 3.3662 1104.8492 13.3748 1110.7818 21.2508 1178.8850 178.6917 1189.1115 662.0232 1190.3543 611.0317 1206.4810 1095.9875 1212.5816 32.1614 1231.0907 17.4807 1237.9084 119.4441 1297.0294 6.4360 1307.7521 1.1151 1315.4307 9.4129 1337.7295 19.5630 1339.0962 109.7700 1352.3159 1.7130 1359.9779 49.6231 1362.8478 23.3382 1412.8424 7.6561 1425.7619 0.4264 1427.1588 1.1903 1436.1109 1.8256 1454.0214 132.1050 1455.2248 160.4854 1456.7271 17.9768 1458.9278 86.6227 1535.5118 2.6568 1539.2030 14.3465 1542.1993 11.8419 1543.7594 16.4662 1701.1184 55.9435 1701.3938 24.9734 1712.9636 45.4257 1713.6656 28.5404 1811.7693 216.2031 1815.1487 150.8800 1824.4130 334.3715 1827.3941 136.5155 3070.3210 25.1457 3071.2126 4.4910 3103.2894 14.3544 3106.5480 16.2709 3127.2657 19.9356 3127.6994 20.3109 3163.2447 6.3833 3166.9030 5.4511 3178.6177 6.9787 3178.7782 4.6344 3178.9705 6.1789 3179.6577 4.8389 3213.2747 1.4079 3213.3185 7.1113 3221.5515 6.4845 3222.6538 6.5796 3268.9248 3.8264 3269.7454 3.4880 3270.5315 2.5288 3270.9375 2.5099 > 0.22206 GHz 0.13487 GHz 0.11018 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$