NIST 07061519063D 1 1.00000 -514.50425 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 18 0 0 0 0 0 0 0 0999 V2000 1.0581 -0.0889 -0.1683 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3773 -1.0570 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7613 -1.3775 0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 -1.6023 1.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 0.7514 -1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 1.1722 -2.0715 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1078 1.1376 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 -0.1254 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0947 -1.1244 0.0605 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 1.1198 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7669 -0.8795 2.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6791 -2.4786 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3128 -1.9018 2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8140 0.3857 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 2.0917 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2404 1.2206 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7090 2.0414 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2889 1.1225 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 1.0801 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 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. > 2015-07-06 > 641-06-5 > B3LYP/6-31G* > 2.6573 debye > -514.504247518 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 44.4920 0.7351 45.0889 0.7230 108.6169 13.2842 170.0426 0.1863 171.4452 0.2077 175.0206 0.3558 189.8310 0.0950 261.2322 7.0021 261.8191 7.0358 388.1312 0.3422 400.4172 1.4815 400.7613 1.4519 447.2664 0.0180 571.4345 1.2655 571.7443 1.4327 612.3023 50.6268 612.6314 50.6096 643.5386 7.6883 677.0799 6.3978 937.6384 20.0937 938.4163 19.9533 1013.6024 0.0410 1056.3253 26.8477 1056.5353 26.9166 1072.2241 15.3441 1095.5357 12.2970 1096.0527 12.1726 1239.7082 7.9322 1253.3006 455.5063 1253.6841 456.7181 1423.7446 4.7172 1424.7521 54.9367 1425.1221 55.2724 1491.3746 19.0684 1491.5100 19.6246 1491.5671 7.6388 1506.8352 4.9581 1506.9725 16.2713 1507.0560 2.4353 1813.8382 276.0379 1813.9988 269.6707 1814.5709 71.3878 3086.2532 5.2290 3086.3991 1.5356 3086.4766 0.9640 3164.3455 2.8328 3164.4631 3.4214 3164.7175 5.4190 3171.7714 2.7585 3172.2025 13.3180 3172.3511 14.8700 > 1.50821 GHz 1.50755 GHz 0.81990 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$