NIST 07251414093D 1 1.00000 -672.70854 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 32 0 0 0 0 0 0 0 1 V2000 2.4419 5.0139 -3.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 4.1654 -2.1753 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8669 2.2124 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8071 1.6451 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8682 3.2002 -1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2206 2.3025 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0767 1.4401 -0.0519 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0294 2.3573 -0.4528 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1619 0.9239 -0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1857 0.3799 -1.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 0.5730 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9852 -0.7595 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4586 1.2722 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4479 1.8143 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 0.5444 -1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 5.7262 -3.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3310 5.5702 -2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7153 4.4543 -4.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7085 2.6240 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4647 3.0087 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2732 1.4377 1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 2.5802 -2.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 3.6662 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2135 0.7887 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4784 -0.1795 -2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2916 0.4061 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 1.1317 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 -1.3681 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1824 -0.5846 -0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7815 -1.3324 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1404 2.3810 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0644 0.1128 -2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 5 1 0 3 4 1 0 5 6 1 0 6 7 1 0 6 8 2 0 7 11 1 0 7 13 1 0 11 12 1 0 4 9 1 0 9 10 2 0 10 15 1 0 15 13 2 0 13 14 1 0 4 14 2 0 1 16 1 0 1 17 1 0 1 18 1 0 3 19 1 0 3 20 1 0 3 21 1 0 5 22 1 0 5 23 1 0 9 24 1 0 10 25 1 0 11 26 1 0 11 27 1 0 12 28 1 0 12 29 1 0 12 30 1 0 14 31 1 0 15 32 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. > 2014-07-25 > U308491 > B3LYP/6-31G* > 5.0991 debye > -672.708542892 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 22.7602 0.1166 42.4404 0.1607 51.4636 0.3001 62.0934 6.5067 62.7363 1.1653 68.1425 0.6466 82.9907 0.0382 118.6787 0.5963 164.6680 1.7351 215.7746 1.6416 236.5754 1.1852 240.8933 2.6350 254.6668 0.2643 268.0435 2.9932 321.3145 0.6298 353.1009 1.2670 389.0582 9.2230 416.5166 1.4942 448.7790 0.1349 467.2353 4.5732 496.4101 3.1334 528.1625 0.7212 594.0066 13.6437 613.9461 3.5415 674.2242 2.9620 722.3460 18.4909 744.6652 1.8486 798.7353 24.8769 812.9825 4.8307 864.9248 1.6643 901.3024 2.4206 917.9896 8.1936 936.4100 7.4866 980.9686 0.1274 991.4565 1.1348 1017.7854 34.6030 1018.7110 3.4909 1034.0339 7.7488 1035.7811 11.4506 1076.1678 6.9101 1081.6582 7.9054 1120.0533 2.2847 1125.8723 10.1947 1159.8533 63.3874 1181.8623 92.2228 1192.6169 3.5238 1201.4115 0.6659 1223.0580 16.2692 1244.1648 147.1671 1276.1586 4.9351 1303.3376 175.7244 1307.4829 30.9393 1327.1669 41.3889 1354.0593 1.2351 1400.0080 36.8749 1407.6204 3.8479 1433.3146 15.5136 1442.7867 0.4152 1448.3625 24.9653 1474.2097 21.3429 1497.5009 13.0005 1502.9551 13.2247 1514.1243 5.4374 1517.7817 6.0943 1520.9971 4.8104 1522.1184 4.7736 1523.1508 9.6169 1533.3000 3.0643 1539.8817 36.7236 1545.5758 15.2068 1639.7577 14.7435 1660.0237 46.0990 1785.1406 320.6641 2971.4772 54.7601 2986.2360 57.6260 3000.2979 41.7563 3024.1138 61.5803 3044.3553 27.3508 3052.7246 21.5222 3076.4671 22.1485 3101.0554 18.1601 3115.1050 24.2561 3128.7642 14.5681 3133.2120 16.7754 3139.9943 35.5380 3148.5644 22.0001 3180.9846 6.3450 3188.8447 9.0138 3197.0272 19.1863 3211.9619 9.8251 > 0.71745 GHz 0.40246 GHz 0.31231 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$