NIST 08031215123D 1 1.00000 -754.18769 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 24 0 0 0 0 0 0 0 0999 V2000 -1.3468 -0.4282 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -1.2975 0.0978 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 0.9833 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7533 -0.9306 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 1.4983 0.0216 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1755 1.8506 0.0688 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9035 -0.8041 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 0.6110 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0019 -1.7034 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 1.0830 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5094 1.4764 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7056 0.0960 0.1476 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4247 2.2754 0.1144 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 -2.0981 0.1825 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5228 0.1846 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2870 -1.2149 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9856 2.8453 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 -2.7668 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 2.1554 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6758 -0.1974 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5457 0.5495 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1307 -1.8987 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 4 14 2 0 11 13 2 0 15 10 1 0 10 8 2 0 8 5 1 0 5 3 2 0 3 6 1 0 6 11 1 0 11 12 1 0 12 4 1 0 4 1 1 0 3 1 1 0 1 2 2 0 2 7 1 0 8 7 1 0 7 9 2 0 9 16 1 0 15 16 2 0 6 17 1 0 9 18 1 0 10 19 1 0 12 20 1 0 15 21 1 0 16 22 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 > 490-59-5 > B3LYP/6-31G* > 4.2670 debye > -754.187687646 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 64.8869 0.1381 87.6021 0.0137 139.0193 1.5330 158.0043 1.5277 197.0478 2.1545 254.2109 0.1350 330.8889 0.0003 335.3540 5.8734 373.6327 5.4524 415.0554 28.1755 443.7258 5.8956 498.9870 0.0008 512.1111 28.6305 535.1657 6.5591 553.8483 0.8710 579.5872 8.0879 606.1394 34.3896 617.2073 3.7963 662.9891 83.5828 678.7277 1.4414 706.5614 5.7583 709.7906 30.3128 740.7052 88.2580 776.3338 5.7136 788.0208 61.1693 792.6858 7.6047 809.7584 0.5940 874.0351 15.0572 891.4169 0.1073 921.7702 2.6011 977.0589 1.2046 1006.2531 0.0140 1021.5744 7.5395 1039.4767 1.9236 1124.0941 15.6205 1165.3823 7.4942 1181.1451 6.6796 1251.2468 72.5099 1280.0139 1.8977 1285.9934 59.6557 1335.2385 34.6966 1348.4001 190.1108 1397.2548 79.4149 1411.6305 131.1428 1417.8124 82.6330 1455.6121 35.1022 1476.9994 82.3001 1532.3775 52.0392 1552.1571 18.1426 1611.1965 16.0743 1628.9014 340.0517 1675.9275 13.7218 1823.5482 370.3483 1844.7733 828.3750 3196.1041 3.4153 3209.1935 8.8126 3221.9889 9.1018 3226.6107 12.5457 3602.1260 92.7396 3610.6751 74.0245 > 1.35476 GHz 0.35110 GHz 0.27884 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$