NIST 07071515383D 1 1.00000 -830.71343 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 44 46 0 0 0 0 0 0 0 0999 V2000 0.0029 -1.2205 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0483 -2.2892 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 0.1193 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6025 -3.3391 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 0.9782 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 0.8160 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4733 -4.5136 -0.6018 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 1.7708 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8462 0.9891 1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 1.8509 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 0.4476 1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -5.6038 -1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7940 -4.2178 -1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6383 1.7281 -1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 2.5610 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9913 1.7825 1.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7316 2.4101 -1.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9946 2.4391 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 1.0463 1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 2.5733 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9989 2.0516 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 -1.5947 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0033 -1.8431 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2161 -2.8181 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4017 -3.6890 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5078 -2.8570 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5351 0.3766 2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 -0.3137 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4919 -6.4902 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -5.8607 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6661 -5.3654 -2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 -5.1265 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3011 -3.4656 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 -3.8471 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 2.2276 -2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4926 0.6849 -1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9244 3.1656 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5767 1.7837 2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5595 3.4686 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2246 2.4105 -2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1962 3.2277 -1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4989 0.7375 2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2656 3.1944 0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9720 2.5343 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 22 1 0 0 0 0 2 4 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 9 2 0 0 0 0 5 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 9 27 1 0 0 0 0 10 18 2 0 0 0 0 10 6 1 0 0 0 0 11 6 2 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 8 2 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 16 38 1 0 0 0 0 17 10 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 11 1 0 0 0 0 19 42 1 0 0 0 0 20 15 1 0 0 0 0 20 43 1 0 0 0 0 21 19 2 0 0 0 0 21 44 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. > 2015-07-07 > 50-48-6 > B3LYP/6-31G* > 0.9193 debye > -830.713430808 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.0902 0.0258 33.9909 0.1653 43.5535 0.0444 49.4442 0.0008 97.3306 0.3984 102.8227 0.0594 127.4151 0.0848 141.2837 0.4334 161.1273 1.0602 183.8791 0.1910 213.5850 0.5704 245.7387 1.3008 257.0431 1.0039 264.4615 0.1121 285.1918 1.0095 300.0023 1.1165 326.9334 0.5558 363.6884 1.8494 380.5342 2.2652 400.5888 4.2823 430.3321 0.2366 446.1673 0.0503 463.7138 3.2332 471.2673 1.6130 483.3647 3.0920 512.8196 3.4063 544.1034 0.0771 551.7280 0.1099 601.8856 1.4669 606.2285 12.4494 648.9646 6.0991 677.1732 0.0363 697.1652 0.0509 736.2580 3.4131 760.9521 7.7529 771.1066 23.2202 788.8948 29.0206 793.5622 5.6049 796.9108 3.9975 819.2422 1.7036 862.7984 20.6318 880.4292 0.9329 891.4922 2.2345 896.0298 1.6648 915.7415 5.1819 937.5740 0.8652 946.8605 0.5774 959.9211 2.5124 981.7631 0.0421 985.0071 0.2555 988.9913 0.4907 1024.0625 3.2785 1042.8590 18.5309 1051.6635 1.0976 1069.6011 35.6663 1072.1921 2.4084 1078.3539 23.2741 1083.1025 2.7923 1111.7017 5.1356 1125.3635 4.3906 1134.3392 5.3953 1137.2479 2.5225 1184.9954 12.1334 1191.2708 3.0971 1193.4808 0.0684 1198.0121 0.4299 1203.9322 0.7974 1206.9463 4.9217 1217.2232 10.9782 1235.8215 0.6911 1261.4765 0.6131 1266.2122 9.2545 1281.7856 1.9421 1305.7396 5.9071 1313.4989 9.2638 1320.0919 3.2498 1336.1674 1.0434 1346.6037 6.3480 1350.7494 7.0759 1359.4783 1.2324 1387.1076 2.9825 1401.3983 2.2026 1409.1401 16.5573 1430.8783 26.4255 1468.6914 1.8049 1485.9360 4.1462 1496.2830 1.6678 1498.5127 0.3308 1501.9539 3.4096 1509.9861 0.5769 1513.9400 12.7488 1517.1797 8.2445 1523.2622 5.6710 1530.2616 10.7079 1532.1781 15.1919 1534.8138 11.1252 1537.0262 5.4153 1542.0377 6.4294 1623.7612 0.8994 1632.9175 0.2164 1656.0140 0.3502 1659.6066 1.0659 1699.6564 1.1681 2914.0527 35.4413 2926.4898 39.5722 2938.9467 156.0032 3021.6766 25.7012 3024.1637 22.2385 3039.2607 9.0462 3056.3910 45.6444 3059.2007 19.4552 3074.4227 44.8613 3086.4262 41.3348 3086.8056 24.8221 3116.4622 1.7526 3119.1670 44.9460 3134.7433 30.1336 3140.4039 35.5289 3167.7754 11.7667 3172.6237 8.7948 3183.5786 5.9247 3186.5878 7.2898 3195.6662 28.2149 3200.2553 30.3152 3206.9593 32.0853 3211.7483 19.7651 > 0.37452 GHz 0.20704 GHz 0.15858 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$