NIST 07191408093D 1 1.00000 -461.28475 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 20 0 0 0 0 0 0 0 0999 V2000 1.7650 1.2949 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4606 0.9225 0.5293 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5556 -0.1102 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 -1.3360 1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8043 0.0613 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 -2.3954 1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2404 -2.2338 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 -1.0059 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 1.2517 -0.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 2.3349 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2106 0.4513 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8713 1.6392 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4928 2.1071 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 -1.4376 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4575 -3.3454 1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9401 -3.0564 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7309 -0.8498 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 3.1955 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 2.1010 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3073 2.5634 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 5 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 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. > 2014-07-19 > 91-16-7 > B3LYP/6-31G* > 0.2584 debye > -461.284749293 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 83.6719 3.8676 88.8031 3.8665 130.9165 0.7334 164.5286 0.0488 167.3070 0.5997 196.2560 7.9368 272.6842 6.2824 356.9868 0.1056 364.5534 1.2125 431.6000 3.9297 515.6467 4.8728 565.3237 0.4004 592.7131 8.0480 600.6114 2.6011 740.9817 5.7946 768.6562 9.9588 778.3289 40.7113 841.7638 19.8127 882.4359 1.2136 944.1119 1.7228 973.1292 0.0563 1038.0359 37.9836 1047.2634 84.4121 1064.5802 28.7331 1126.1787 35.3069 1184.3211 4.0457 1184.3617 1.3171 1185.3852 7.9412 1204.1869 23.9594 1219.0186 2.5128 1247.9724 49.5061 1292.4985 13.1307 1297.3354 214.3598 1337.5030 7.3549 1482.2724 7.4011 1483.8877 22.4246 1513.5010 8.0285 1515.8549 8.2045 1516.0665 3.0773 1539.3687 1.4170 1541.0416 53.3234 1544.8836 76.6384 1635.4113 4.5450 1656.6977 5.8004 3037.2781 100.6528 3038.1533 25.7440 3112.0299 17.8239 3113.1243 37.5503 3152.6571 26.5154 3152.8868 27.9914 3188.0320 0.9291 3200.2861 15.1451 3210.1762 19.1901 3216.4096 10.3483 > 1.96332 GHz 1.25984 GHz 0.85616 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$