NIST 08071407123D 1 1.00000 -542.36336 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 29 0 0 0 0 0 0 0 0999 V2000 103.9825 30.6714 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 102.7303 29.9818 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 105.0068 30.7648 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 101.8415 30.0067 -1.0932 O 0 0 0 0 0 0 0 0 0 0 0 0 102.5097 29.4560 1.0075 O 0 0 0 0 0 0 0 0 0 0 0 0 106.3214 31.4257 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 100.5675 29.3682 -0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 107.5134 30.4526 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 99.5756 30.3197 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 108.8609 31.1421 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 98.1862 29.6884 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 97.1794 30.6317 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 104.0261 31.0945 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 104.8805 30.3100 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 106.3081 31.8852 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 106.4721 32.2424 0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 100.2233 29.0674 -1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 100.7252 28.4773 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 107.5042 29.9829 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 107.3793 29.6398 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 99.9692 30.6097 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 99.5033 31.2344 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 109.6893 30.4298 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 108.9088 31.5952 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 109.0308 31.9388 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 97.8050 29.3840 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 98.2715 28.7674 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 96.1970 30.1571 0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 97.5159 30.9244 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 97.0475 31.5490 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 1 0 2 5 2 0 3 6 1 0 4 7 1 0 6 8 1 0 7 9 1 0 8 10 1 0 9 11 1 0 11 12 1 0 1 13 1 0 3 14 1 0 6 15 1 0 6 16 1 0 7 17 1 0 7 18 1 0 8 19 1 0 8 20 1 0 9 21 1 0 9 22 1 0 10 23 1 0 10 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 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2014-08-07 > 54411-16-4 > B3LYP/6-31G* > 1.4922 debye > -542.363363021 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 29.6926 0.3665 31.9164 0.8233 61.3504 0.2251 66.1015 0.1012 84.4891 0.2446 95.3605 0.8079 119.6487 0.6976 149.6557 0.0136 177.0125 1.0816 218.6353 0.7201 246.9411 0.1911 250.5325 0.3023 258.2765 0.1925 310.6626 2.1519 321.8751 11.4213 386.4757 1.1362 428.1778 5.9516 449.7557 10.0414 549.7629 1.2872 715.4008 8.8529 721.2177 9.3139 750.8774 1.8294 759.1892 3.1179 816.3827 0.9678 854.6009 12.3225 887.5962 3.9896 913.6571 2.0214 916.3400 3.0989 941.9145 1.4060 972.9431 2.7570 1008.1669 2.2544 1024.6057 23.2906 1036.6080 12.5134 1050.9509 3.4033 1068.0956 53.8826 1070.9889 33.8932 1122.4146 3.9346 1143.5419 30.0812 1156.2198 71.8314 1208.6392 108.0500 1218.5199 245.2149 1269.4115 77.6942 1282.1941 23.7346 1305.1598 11.7617 1311.3813 5.4646 1335.2582 26.9144 1343.9538 9.2243 1344.7590 0.4675 1350.6071 2.6414 1365.2119 174.3231 1403.9094 1.7110 1407.2472 18.4222 1439.0592 3.4526 1442.0886 1.2812 1444.9379 1.3718 1508.5361 5.0379 1513.0955 11.6045 1518.3997 0.0380 1523.1638 0.2109 1528.4890 0.8282 1529.2294 6.2075 1530.4325 6.1222 1539.2336 4.1591 1541.4443 4.0573 1725.2230 132.1467 1796.8427 151.6424 3014.7581 17.2501 3026.1614 22.9206 3040.0783 19.0841 3042.9584 13.7404 3044.5175 39.7042 3046.5981 34.0042 3056.3586 17.5703 3062.8435 10.4660 3080.8646 16.2448 3081.6340 39.0911 3093.2013 13.1312 3110.9837 40.3833 3111.0664 70.9856 3114.8900 45.3182 3116.5134 37.9583 3138.1367 30.1887 3165.3397 4.8505 3199.4015 7.9417 > 3.81713 GHz 0.22696 GHz 0.22511 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$