NIST 07091511043D 1 1.00000 -382.26680 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 19 0 0 0 0 0 0 0 0999 V2000 5.8735 -2.9533 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9738 -1.8519 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9475 -0.7625 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9463 -4.0335 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8384 -0.6259 1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1157 0.0755 -0.6995 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 0.3186 1.0213 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1872 1.0213 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0889 1.1450 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8757 -3.4103 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9573 -2.4819 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9731 -1.4007 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.2957 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8538 -4.8015 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9537 -3.6057 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8668 -4.5325 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 -1.3027 2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3238 1.7031 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3434 1.9230 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 6 2 0 0 0 0 3 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 7 5 2 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 7 1 0 0 0 0 9 19 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. > 2015-07-09 > 18138-03-9 > B3LYP/6-31G* > 0.6810 debye > -382.266798622 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 44.1656 0.0676 90.9421 0.0092 103.8339 0.1182 247.3227 0.0206 255.5781 0.9480 312.4855 0.0680 355.6365 0.6677 421.4931 15.6456 517.3038 1.3893 616.0354 0.1206 671.2876 1.3625 754.1502 1.9061 785.1324 1.4021 842.0190 7.6813 874.2158 3.9454 887.3435 1.3529 912.3284 0.4350 961.2904 0.0459 983.1947 0.0051 1033.6250 23.9273 1048.3173 0.8952 1086.8295 11.8978 1101.0033 0.3657 1119.9380 10.7538 1212.1846 9.8311 1239.0693 6.2623 1264.1721 10.5557 1276.8700 3.5088 1330.4027 1.1439 1332.4347 2.5866 1360.4095 3.2612 1401.4777 3.7837 1442.4921 1.2967 1448.9897 38.0162 1509.2827 1.5567 1521.0649 12.0853 1523.7415 3.5559 1529.4952 6.1930 1538.6983 4.4078 1591.7745 6.7636 1631.3794 5.4884 3039.3715 3.1811 3042.7147 19.8328 3048.7896 55.4226 3074.9874 1.7348 3092.4695 3.8686 3112.5507 63.2559 3115.7263 37.5598 3171.4272 13.4989 3173.2346 26.7723 3191.9813 38.5982 > 4.63879 GHz 0.87839 GHz 0.78510 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$