NIST 08031214523D 1 1.00000 -1195.91138 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 59 58 0 0 0 0 0 0 0 0999 V2000 66.4665 69.3827 -1.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 66.9539 68.7404 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 65.7895 68.3251 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 67.7068 67.5837 -1.0582 O 0 0 0 0 0 0 0 0 0 0 0 0 65.7353 70.5916 -1.6673 O 0 0 0 0 0 0 0 0 0 0 0 0 66.2049 68.1411 1.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 68.7978 67.2301 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 66.4629 71.7448 -1.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 66.5444 66.8862 2.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 69.3760 65.9363 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 69.2083 67.8600 0.6227 O 0 0 0 0 0 0 0 0 0 0 0 0 65.5672 72.9230 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 67.6585 71.7882 -1.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 67.0902 66.9028 3.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 66.4453 65.9055 1.3117 O 0 0 0 0 0 0 0 0 0 0 0 0 66.2908 74.2690 -1.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 65.3910 75.4483 -0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 66.1020 76.8048 -1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 65.2153 77.9887 -0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 65.9239 79.3459 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 65.0411 80.5298 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 65.7484 81.8875 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 64.8672 83.0713 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 65.5739 84.4293 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 64.6858 85.6057 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 67.3224 69.5975 -2.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 65.7667 68.7248 -2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 67.6162 69.4245 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 65.0527 69.1309 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 65.3304 67.4073 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 69.3714 65.9050 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 70.3888 65.8101 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 68.7454 65.1172 -0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 64.7025 72.8887 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 65.1574 72.7582 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 66.5219 67.5847 4.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 67.0794 65.8918 3.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 68.1242 67.2641 3.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 67.1734 74.2406 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 66.6740 74.4112 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 64.5010 75.4614 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 65.0179 75.3010 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 66.9986 76.7863 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 66.4639 76.9567 -2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 64.3152 78.0032 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 64.8588 77.8379 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 66.8274 79.3291 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 66.2750 79.4992 -1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 64.1360 80.5450 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 64.6926 80.3774 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 66.6546 81.8715 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 66.0952 82.0405 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 63.9606 83.0882 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 64.5204 82.9193 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 66.4784 84.4135 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 65.9209 84.5812 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 65.2195 86.5596 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 63.7908 85.6705 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 64.3496 85.4990 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 4 1 0 3 6 1 0 4 7 1 0 5 8 1 0 6 9 1 0 7 10 1 0 7 11 2 0 8 12 1 0 8 13 2 0 9 14 1 0 9 15 2 0 12 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 1 26 1 0 1 27 1 0 2 28 1 0 3 29 1 0 3 30 1 0 10 31 1 0 10 32 1 0 10 33 1 0 12 34 1 0 12 35 1 0 14 36 1 0 14 37 1 0 14 38 1 0 16 39 1 0 16 40 1 0 17 41 1 0 17 42 1 0 18 43 1 0 18 44 1 0 19 45 1 0 19 46 1 0 20 47 1 0 20 48 1 0 21 49 1 0 21 50 1 0 22 51 1 0 22 52 1 0 23 53 1 0 23 54 1 0 24 55 1 0 24 56 1 0 25 57 1 0 25 58 1 0 25 59 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 > 55191-44-1 > B3LYP/6-31G* > 2.3370 debye > -1195.91137600 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 8.8460 0.0215 17.8751 0.0503 23.9670 0.0886 32.1035 0.7150 34.6878 0.3482 36.2248 0.2740 51.7447 0.4661 59.7246 0.2199 62.5516 1.1576 68.6801 2.2260 74.0179 0.1048 74.3875 8.4900 89.6515 0.9994 97.1218 0.8890 101.9074 0.0173 105.6579 0.2426 114.4926 0.1596 118.0457 0.7644 134.8508 0.1391 139.9372 0.2396 142.3826 0.0520 147.6348 0.4877 169.9533 0.1430 172.0015 0.0212 181.0993 3.0352 188.4447 0.7512 228.6419 0.6499 255.8501 0.0013 273.1384 2.4920 278.5482 12.3036 308.9780 8.8403 314.0672 3.8109 328.8802 6.5893 378.7595 9.4245 407.4677 20.5117 417.1476 5.0657 434.3562 8.9768 449.2529 0.8046 492.9366 1.2458 500.7777 1.0236 531.6932 0.3710 558.4477 1.3212 584.4071 6.7335 597.4459 10.6060 599.9255 3.9448 646.7203 12.9806 658.8274 3.4387 702.3187 6.7114 737.4176 3.0896 737.9138 4.9033 742.1695 2.1560 757.6292 0.2050 788.5820 2.2368 829.5654 16.1385 834.1123 0.3237 873.6639 2.6457 888.8522 1.7000 891.6309 21.8621 905.8017 1.4395 913.9405 3.3060 948.8204 0.1431 969.5750 10.5859 992.9960 0.5375 1003.0286 1.9446 1008.4690 0.6116 1013.8560 0.3234 1029.2225 8.9210 1034.0442 1.6039 1041.7053 28.8346 1057.3179 23.7630 1059.8262 0.6868 1067.2736 8.2868 1074.2458 0.2048 1075.7383 3.1200 1076.5462 5.2458 1077.6574 2.0641 1078.2392 2.0594 1085.6995 117.9226 1102.1152 120.3832 1108.3566 12.8914 1134.7748 15.9227 1148.3675 10.9035 1151.6574 3.3236 1157.6422 2.2542 1183.8215 539.2191 1223.7588 0.0689 1242.5451 14.8810 1248.4664 0.5787 1254.6857 108.1226 1276.6439 64.6079 1279.9790 8.9236 1286.8623 429.5359 1290.6761 62.2415 1309.7909 1.4888 1313.9479 17.2363 1319.8704 108.5093 1333.1807 0.1952 1338.8045 0.2100 1345.2062 10.7685 1346.2571 4.2955 1348.5009 13.2057 1349.5754 12.2072 1356.5534 0.0010 1357.6661 0.1613 1378.3470 17.3747 1391.4466 11.0504 1404.9650 13.6680 1417.8916 28.2142 1419.5969 61.9597 1423.1559 25.5256 1427.4735 5.1077 1429.5385 9.6570 1430.8117 3.0171 1435.7883 8.2660 1443.5607 1.0133 1446.1450 7.7044 1490.0771 11.3495 1501.0278 11.3750 1501.8367 24.1836 1502.6429 4.9436 1504.9548 10.9624 1506.5597 2.0705 1512.9158 0.1853 1513.4138 0.0303 1515.0743 11.6265 1515.4530 0.2088 1517.0550 0.1150 1518.7427 1.2347 1524.0680 0.6936 1530.7570 1.0549 1531.2000 5.7268 1537.2371 1.3333 1542.4998 0.4063 1545.9502 5.4349 1823.9932 90.3147 1829.8217 177.9629 1834.8271 293.2597 3010.4375 0.8898 3010.6928 0.4146 3012.2582 1.0892 3014.6116 1.1108 3015.1077 5.2086 3020.8391 0.0209 3026.4884 19.5933 3029.6794 200.4105 3030.8232 1.8876 3032.2962 0.4447 3035.1755 1.6726 3040.1593 1.8212 3041.0823 4.8787 3041.5584 43.4823 3049.7269 1.2166 3055.0849 37.5602 3060.0990 7.5501 3068.9791 0.0642 3072.3844 1.6372 3072.5272 0.2566 3074.2308 29.9421 3077.3741 173.0381 3097.2882 17.1478 3099.4130 11.4849 3099.6652 71.4184 3106.0627 70.0914 3110.8105 45.3948 3124.9182 7.2124 3142.3467 9.1552 3142.7038 2.3435 3157.8700 8.6544 3164.4545 4.9535 3181.2605 7.8331 3182.0666 7.7078 > 0.55606 GHz 0.03482 GHz 0.03412 GHz > Gaussian 09, Revision C.01 > Jeffrey Qiu $$$$