NIST 08031215123D 1 1.00000 -494.49104 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 20 0 0 0 0 0 0 0 0999 V2000 -3.9305 0.9945 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0670 1.9444 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9805 -0.0038 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9795 1.1022 1.9263 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7420 2.4346 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3959 2.2727 2.4083 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5465 0.6172 -1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8844 1.3173 -1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9908 0.1187 1.7424 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4342 3.2217 2.4275 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9822 -0.4151 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6220 -0.8432 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7123 2.8667 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1320 3.2487 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6606 -0.1654 -2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8253 1.3430 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6212 0.5810 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2815 1.7415 -2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3362 0.3727 2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5995 3.3107 3.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 2 6 2 0 4 9 1 0 6 10 1 0 1 2 1 0 2 5 1 0 5 8 1 0 8 7 1 0 7 3 1 0 1 3 1 0 3 11 1 0 3 12 1 0 5 13 1 0 5 14 1 0 7 15 1 0 7 16 1 0 8 17 1 0 8 18 1 0 9 19 1 0 10 20 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 > 492-99-9 > B3LYP/6-31G* > 0.9912 debye > -494.491040058 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 62.1165 0.1738 105.5515 0.2932 181.0330 0.5875 193.0433 0.0006 275.3972 0.9822 294.1428 0.5314 335.6639 1.7529 380.2333 66.6363 411.7931 5.0011 425.4817 36.7504 441.3770 11.3861 456.1390 17.2139 481.0812 98.4495 638.9005 0.9988 639.6792 30.6943 676.5422 28.0648 751.6179 2.0046 833.0398 5.3269 874.8407 87.1817 883.7491 1.7417 927.4038 28.7476 976.3270 87.3839 992.3335 101.6038 1007.5792 107.0133 1085.4159 0.0018 1109.6791 3.9770 1139.3081 13.6887 1182.6986 3.6311 1186.4247 9.8188 1278.5654 6.3243 1297.7430 19.2140 1312.2869 2.2979 1360.6979 29.9977 1373.9586 2.0633 1386.2072 0.7267 1404.4130 0.4128 1406.8303 138.5005 1448.3311 8.4436 1505.4670 1.9778 1506.4959 11.6395 1520.0511 5.1940 1529.9863 1.2270 1665.4759 1.1390 1724.0463 2.7235 3023.0118 10.7602 3023.9804 4.5120 3035.6106 19.1983 3040.7983 45.3703 3082.1591 49.4493 3086.7870 50.5671 3135.8158 7.2448 3136.5956 6.5271 3757.5082 76.2723 3758.7841 87.8323 > 1.61044 GHz 1.20198 GHz 0.72112 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$