NIST 07011512223D 1 1.00000 -386.33447 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 19 0 0 0 0 0 0 0 0999 V2000 5.1078 2.8710 1.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6034 2.9251 1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 1.9330 2.3762 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 3.7299 0.9940 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7345 1.6342 1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 1.8458 2.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2576 1.5987 1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 1.0511 1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5160 3.7907 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3415 2.8571 2.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2924 0.7303 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4694 1.6338 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 2.8572 2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2527 1.3493 3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6812 0.7135 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7237 2.4831 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5503 1.5708 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5929 0.0540 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 0.9340 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 1.5701 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 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. > 2015-07-01 > 105-54-4 > B3LYP/6-31G* > 1.8587 debye > -386.334473860 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.9152 0.1876 65.5509 1.3391 82.7850 0.0793 96.6048 0.3847 202.1961 3.0834 233.7207 2.0614 247.9736 0.0383 306.4755 2.7453 336.0038 6.2113 386.6320 3.8509 463.8430 7.4822 646.3971 8.4806 740.0472 2.7168 760.2951 1.6576 798.5409 10.0959 854.7077 6.4319 906.8178 0.5060 911.6362 2.2401 941.3044 5.9163 1046.2103 7.8914 1059.2872 17.4832 1117.2708 80.6156 1123.6305 7.9683 1133.1422 63.4592 1207.5185 2.9118 1247.0498 153.3188 1293.9985 101.6006 1325.7180 57.7802 1342.6694 4.0513 1347.1196 47.2106 1400.2688 7.9579 1419.8276 6.6834 1442.3232 8.7434 1443.3888 2.7151 1504.1356 3.5597 1516.3324 7.8578 1518.6871 4.9256 1524.7781 2.0280 1529.2155 6.7375 1537.5676 6.1703 1539.4778 4.0804 1821.8372 216.0730 3044.5232 22.3708 3046.8301 13.4241 3059.6214 15.0580 3062.6900 27.6518 3085.4512 0.7336 3091.6640 28.3706 3111.0434 27.6152 3116.6769 33.2497 3125.1460 25.3450 3128.8011 40.4181 3136.6375 9.1211 3155.9807 30.0439 > 3.87057 GHz 0.99403 GHz 0.90019 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$