NIST 08031214553D 1 1.00000 -465.87852 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 28 0 0 0 0 0 0 0 0999 V2000 3.3708 1.8518 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9062 2.2797 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 0.6505 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9354 1.1230 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 -0.2578 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5281 1.4417 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6743 0.6083 3.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8803 -0.5746 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6423 1.0243 2.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 1.9215 2.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 0.2841 -1.3497 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0269 2.7039 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5518 1.5591 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 3.0601 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 2.7181 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7798 0.3999 0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7052 -1.0250 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8547 2.2305 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1478 0.5575 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7057 1.7939 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 0.9051 4.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8646 -0.0389 2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9095 -1.3313 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3308 -1.0350 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7749 2.8801 2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 2.1372 3.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7336 1.4551 2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 1 3 1 0 4 2 1 0 3 8 1 0 3 9 1 0 4 5 1 0 4 6 1 0 11 4 1 0 8 5 1 0 5 11 1 0 9 10 1 0 9 7 2 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 8 24 1 0 10 25 1 0 10 26 1 0 10 27 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 > 6909-30-4 > B3LYP/6-31G* > 1.7435 debye > -465.878518395 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 42.1906 0.1507 76.9455 0.7069 152.1656 1.4820 172.0085 0.2564 190.4692 0.2347 226.9866 0.5608 284.1688 0.8764 307.8800 0.9161 335.2336 0.5815 345.8670 1.5363 392.7062 5.2529 441.1674 1.3326 459.1914 6.4184 498.3203 1.4371 537.2282 3.8580 580.3867 4.5437 663.9090 0.9329 697.7174 5.0660 715.0885 0.2295 788.4622 12.0027 808.6468 1.3569 861.0566 8.3268 906.2483 5.8989 908.9272 9.1285 919.7281 39.5298 938.4434 1.1571 968.9620 1.1469 993.7501 1.6498 1023.3224 4.4675 1033.5816 9.3143 1048.8965 0.6075 1080.8182 2.9053 1083.1230 0.4654 1088.7008 6.4751 1128.7841 9.1297 1144.5134 2.2250 1205.7834 2.5388 1238.0425 13.8535 1244.8764 6.7748 1264.5902 5.6296 1288.1173 1.1775 1325.4077 1.2792 1354.0640 3.6193 1384.6629 1.1754 1397.4493 2.5645 1405.8812 2.0552 1418.5419 5.1732 1438.4638 6.4276 1440.8908 3.1620 1473.0806 0.0361 1484.6082 9.8493 1506.2747 3.3182 1508.6307 2.5378 1510.7975 11.0311 1517.7014 8.2756 1524.7229 11.6383 1529.1635 1.4552 1532.0571 0.9796 1728.5746 11.5888 3012.1800 22.3306 3034.3272 26.2463 3038.1101 18.6136 3047.5090 39.2594 3052.8789 30.7360 3064.4666 32.5208 3075.6140 19.8417 3081.6118 27.7778 3091.3812 11.8110 3102.7552 39.9556 3106.5341 20.5432 3108.2956 42.2435 3126.9065 23.2550 3131.6122 24.2884 3164.5767 9.2917 3239.1173 21.8288 > 1.91961 GHz 0.78711 GHz 0.77431 GHz > Gaussian 09, Revision C.01 > Jeffrey Qiu $$$$