NIST 07041407353D 1 1.00000 -1179.41804 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 65 65 0 0 0 0 0 0 0 0999 V2000 -2.2653 1.8863 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0031 1.8027 -1.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 0.6014 0.2159 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9206 0.5703 -1.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 -12.7051 11.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5936 -11.4663 11.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1331 -0.3508 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 -1.1121 -1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9097 0.6508 1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5192 -0.4971 1.9590 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6897 1.5946 2.2812 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4956 -11.1484 9.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8834 -0.5046 3.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 -1.8786 -0.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 -1.0470 -2.7468 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6457 -9.9097 9.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 -2.0964 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 -3.3437 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1728 -3.6605 2.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6713 -4.9084 2.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 -5.2299 4.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6327 -6.4736 4.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 -6.7935 5.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5908 -8.0345 6.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 -8.3528 7.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 -9.5921 7.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 2.0112 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6212 2.6972 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5623 2.7188 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 1.6484 -2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1305 0.1010 -2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8678 0.8338 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4923 -12.9049 12.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0295 -13.5976 11.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4708 -12.5791 11.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 -10.5977 11.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 -11.6081 11.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7648 -1.0706 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0771 -12.0185 9.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5082 -11.0066 9.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5981 0.2935 3.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3371 -1.4813 3.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 -0.3715 3.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0656 -9.0404 10.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 -10.0520 9.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 -1.2201 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -2.2203 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -4.1901 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7075 -3.1980 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 -2.7982 2.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1781 -3.7969 2.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2369 -5.7709 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6778 -4.7710 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 -4.3641 4.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2226 -5.3685 4.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2049 -7.3396 3.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6415 -6.3343 3.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1662 -5.9257 6.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 -6.9342 6.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1674 -8.9024 5.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6009 -7.8932 5.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -7.4838 8.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 -8.4946 8.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1247 -10.4610 7.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5564 -9.4498 7.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 3 9 1 0 5 6 1 0 6 12 1 0 7 8 1 0 8 14 1 0 8 15 2 0 9 10 1 0 9 11 2 0 10 13 1 0 12 16 1 0 14 17 1 0 16 26 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 25 26 1 0 3 1 1 0 1 2 1 0 2 4 1 0 4 7 1 0 3 7 1 0 1 27 1 0 1 28 1 0 2 29 1 0 2 30 1 0 4 31 1 0 4 32 1 0 5 33 1 0 5 34 1 0 5 35 1 0 6 36 1 0 6 37 1 0 7 38 1 0 12 39 1 0 12 40 1 0 13 41 1 0 13 42 1 0 13 43 1 0 16 44 1 0 16 45 1 0 17 46 1 0 17 47 1 0 18 48 1 0 18 49 1 0 19 50 1 0 19 51 1 0 20 52 1 0 20 53 1 0 21 54 1 0 21 55 1 0 22 56 1 0 22 57 1 0 23 58 1 0 23 59 1 0 24 60 1 0 24 61 1 0 25 62 1 0 25 63 1 0 26 64 1 0 26 65 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. > 2014-07-04 > U320796 > B3LYP/6-31G* > 3.3316 debye > -1179.41804219 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 11.3182 0.1046 14.5817 0.1022 20.1592 1.0641 27.4604 0.0333 31.9854 0.6598 34.9362 0.7777 50.6927 0.5110 54.7336 0.0983 57.3586 0.1458 72.3589 0.3856 84.8680 0.0398 87.3163 1.4031 89.4222 0.2803 108.8463 0.4704 113.2488 3.5631 120.1088 0.0994 120.4992 0.0640 123.2945 0.5296 139.0447 1.0403 147.6635 0.6640 151.4706 0.0887 157.3554 0.3037 168.6664 1.1306 174.8493 0.0518 177.8582 2.0382 185.2762 0.3549 187.9312 3.9801 208.7732 0.4837 251.2070 0.0012 255.0606 0.8699 263.5816 4.6384 293.3872 1.4627 341.1266 15.0711 351.6019 9.7305 361.4027 1.7595 374.5972 1.5391 425.5615 0.7561 452.8265 1.4073 460.8754 5.2612 493.3001 1.8414 506.2697 2.6965 518.4306 2.2183 545.0392 17.8141 613.4834 8.5166 655.6706 5.0823 693.3457 10.1369 738.0423 1.2593 738.1129 5.1293 740.1817 3.0984 746.6814 0.0749 759.8012 4.1768 760.7327 5.9204 766.3152 17.9261 781.4220 0.2401 814.1174 0.1897 829.4145 6.0822 841.0152 4.5925 851.5701 0.1726 889.2608 25.5614 897.0502 0.1387 905.1323 1.5256 915.5813 1.1300 928.3165 14.6783 946.1260 0.1945 971.9663 12.3272 988.6524 0.3062 994.1462 2.1444 994.4903 0.4779 1001.5789 11.6124 1016.5548 0.2477 1030.7175 0.4757 1038.4053 0.1125 1044.7997 3.8450 1052.7986 3.4228 1062.1353 0.2702 1068.1683 12.1869 1069.9830 15.0827 1072.3572 0.0928 1073.4238 4.0526 1075.6937 1.3361 1076.7915 4.2787 1086.7119 12.3767 1116.8441 7.9024 1124.7162 8.5587 1132.8467 73.1252 1153.1047 4.7488 1171.3622 29.0422 1188.1638 1.7195 1193.5852 49.9803 1214.6479 50.9673 1218.1049 26.1805 1223.4485 0.8190 1230.0679 35.4064 1233.8878 4.4676 1242.3791 16.7613 1258.5230 150.6604 1261.5669 17.9191 1264.2499 164.5511 1269.9892 81.0837 1288.9666 1.9534 1292.9964 1.8232 1305.3368 136.4601 1316.7316 7.8349 1317.8074 4.2330 1335.1711 2.2973 1338.2043 0.3047 1341.0214 7.8924 1342.4944 4.3418 1345.3862 0.1958 1346.9543 1.4665 1351.5956 0.0873 1352.2548 7.2027 1354.1066 1.1012 1359.0099 0.0420 1359.2931 0.4064 1369.2394 88.4996 1372.4789 2.3525 1388.6673 21.4620 1395.8266 1.3945 1413.9408 0.7293 1414.7987 323.5356 1424.9894 1.0298 1425.9481 0.0737 1428.5945 0.3220 1429.6135 0.0802 1441.8353 0.9842 1447.3400 14.9611 1498.9527 59.5718 1508.2906 6.8844 1511.6261 6.9856 1512.7024 0.0487 1512.7653 0.0558 1514.8351 0.0296 1515.0831 0.0637 1517.3423 0.2410 1517.9434 0.1871 1521.1507 0.0749 1525.0620 0.6544 1528.8719 4.6552 1529.8192 6.8894 1529.9210 1.1865 1530.1311 5.9764 1534.5615 0.7789 1539.0536 0.7947 1542.8431 0.8280 1545.6106 2.5336 1547.9979 11.5080 1555.5914 4.5837 1802.1650 404.3140 1818.9537 271.2434 3009.2126 0.1339 3009.6839 0.0275 3011.2506 0.6037 3011.5607 0.1064 3013.6844 0.7744 3014.9993 1.6113 3015.7600 2.1998 3019.6200 2.4325 3024.2341 0.1422 3027.8437 2.4741 3029.7280 296.9471 3030.6779 1.5768 3031.2825 5.4738 3032.7901 1.7067 3035.5452 0.8006 3039.2128 0.6591 3041.5386 44.3122 3043.9299 0.5956 3048.6929 29.1064 3051.8433 1.1360 3059.7593 0.0933 3067.0824 11.5584 3071.0503 25.8903 3071.9317 29.5622 3073.5882 7.0986 3076.3871 29.4015 3077.1577 24.1050 3078.3454 273.7616 3089.9420 60.3679 3092.9830 33.2948 3106.2179 69.9107 3110.5280 45.4993 3129.3153 3.3069 3133.0968 16.7544 3139.0187 17.0155 3147.1419 18.2025 3153.7124 23.1008 3164.1927 9.2217 3177.4308 16.4117 > 0.56582 GHz 0.03056 GHz 0.02944 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$