NIST 07071517363D 1 1.00000 -935.42633 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 38 41 0 0 0 0 0 0 0 0999 V2000 2.7766 -1.9042 2.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2933 -1.2167 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 -2.6639 2.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6637 -1.3038 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 -0.4099 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 -2.7475 2.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 -2.0653 1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8698 0.2886 -1.0224 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1078 -0.2982 0.2689 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7823 0.8623 -1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7756 1.6758 -2.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 0.5275 -0.7388 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9143 2.4450 -3.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 1.6583 -3.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 3.1971 -4.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7803 2.4111 -4.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 3.1858 -5.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 0.9578 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 0.4173 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6693 0.0066 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3235 1.7668 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3052 2.7102 -0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9686 2.3129 -0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7158 -1.8340 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2092 -3.1922 3.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0554 -0.7709 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 -3.3410 3.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5628 -2.1265 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7432 2.4356 -2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1627 1.0448 -3.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8616 3.7917 -4.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 2.3844 -5.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9585 3.7720 -6.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7887 -0.3208 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4004 -1.0357 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3629 2.0824 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5479 3.7632 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 3.0436 -1.0064 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 24 1 0 0 0 0 2 5 1 0 0 0 0 2 4 2 0 0 0 0 3 25 1 0 0 0 0 4 7 1 0 0 0 0 4 26 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 3 1 0 0 0 0 6 27 1 0 0 0 0 7 6 2 0 0 0 0 7 28 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 18 1 0 0 0 0 12 9 1 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 14 1 0 0 0 0 16 32 1 0 0 0 0 17 16 2 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 19 2 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 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 > 1043-46-5 > B3LYP/6-31G* > 3.2396 debye > -935.426328002 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 35.6622 0.0345 36.1136 0.2261 45.1514 0.5677 49.5906 0.8852 64.4828 0.3154 72.7091 0.0113 125.9826 0.4439 129.8756 0.3549 168.6390 0.7154 244.9771 0.0170 250.7444 0.0649 257.5077 1.1273 276.3269 0.4730 317.8160 0.5544 376.7935 0.4301 415.3873 0.0003 416.4032 0.1407 422.5467 0.1900 449.6156 2.4516 457.7856 0.8936 499.8962 3.2651 525.1232 1.5006 537.3711 0.5607 624.2775 8.0748 630.6097 0.0684 633.9706 0.0357 635.8883 1.4598 691.1320 5.7511 697.0650 12.1416 703.2107 1.9848 708.0503 13.6961 709.8320 41.8686 711.9353 18.2416 742.8081 36.0584 754.2590 32.5914 781.3717 31.4601 787.2297 17.7768 810.3986 7.1979 852.7230 0.1934 862.4501 0.9149 866.7226 0.0117 930.5834 3.9759 939.3030 3.3089 943.9250 2.7201 971.0901 0.1438 974.9999 0.7499 978.2273 0.0287 996.9718 0.3298 997.9735 4.9461 999.9223 0.2660 1000.1467 0.3915 1008.8316 39.2667 1018.7800 0.5711 1019.5929 0.0195 1021.4441 0.6897 1051.3150 0.3735 1056.8501 12.8537 1062.3290 1.5794 1097.7669 8.0145 1108.7444 8.5035 1110.5585 1.1950 1114.9031 3.3708 1176.5073 22.0274 1192.1760 0.9381 1193.4946 0.3811 1194.7368 0.1223 1201.8628 24.7479 1208.5052 1.3701 1210.0442 11.7837 1216.5928 3.0276 1312.8492 16.4257 1333.1860 7.3448 1340.6731 4.0683 1351.2202 1.3801 1365.1496 2.7993 1365.8762 9.5205 1369.4694 1.1365 1390.0045 72.3940 1427.3958 62.6307 1489.5277 67.3890 1492.0588 24.6889 1501.5171 5.4201 1508.4108 7.5935 1533.0045 64.5579 1547.9115 82.4426 1566.9250 29.7009 1571.7513 0.5701 1638.2137 0.7227 1643.0215 0.3795 1649.6974 4.6126 1659.8169 28.9285 1664.7975 0.8812 1668.1322 1.2335 3181.4865 0.3757 3186.7934 0.1137 3190.6129 0.1900 3192.2087 19.0073 3197.5930 11.7973 3200.6542 12.0534 3204.7230 43.2492 3208.4547 33.1011 3212.3775 30.6755 3219.4389 8.4054 3221.1089 10.3656 3225.2716 4.5728 3226.4409 4.6356 3227.0252 3.5429 3232.3503 1.4291 > 0.37174 GHz 0.17164 GHz 0.12202 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$