NIST 06061409283D 1 1.00000 -350.36816 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 21 0 0 0 0 0 0 0 0999 V2000 0.6759 0.3601 1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 -0.0398 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1657 1.1500 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 1.3917 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6518 0.5351 -0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7165 1.2862 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2276 1.7070 1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3067 2.3602 2.1597 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1869 -0.5148 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 0.8375 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1076 1.0712 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 -0.5632 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2959 -0.7637 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 1.9015 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7231 2.3231 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3385 -0.3670 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1293 0.1848 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6021 0.6511 0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 2.1833 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3567 2.3735 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 0.8170 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9866 2.6590 3.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 1 11 1 0 2 12 1 0 2 13 1 0 3 14 1 0 4 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 8 22 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. > 2014-06-06 > 6191-71-5 > B3LYP/6-31G* > 1.5550 debye > -350.368162358 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 27.2255 0.0961 66.7600 1.1544 89.7669 7.7042 109.2321 1.3394 196.3380 0.3323 247.9874 0.6705 252.7277 1.3146 280.0265 117.1515 297.4014 1.8556 318.1219 5.8747 447.6708 5.1780 513.9248 1.9418 616.7822 6.6015 723.0824 27.2797 798.9861 0.0235 811.6239 4.6619 863.1978 2.3173 879.6108 3.4892 953.7274 1.8248 1011.0312 18.7905 1018.6698 12.3957 1035.0929 19.7223 1069.1314 3.2193 1084.0708 74.9722 1093.8864 2.3264 1103.7296 2.9240 1178.9731 1.7836 1217.5877 10.0494 1235.2478 1.9583 1293.5465 29.6435 1297.5335 15.1235 1315.2157 1.4474 1330.1282 1.3389 1351.6005 13.9178 1374.0904 1.1734 1376.8129 2.5799 1434.2307 1.0447 1457.2613 4.3443 1479.9691 3.6637 1506.0573 2.3678 1518.1133 3.5244 1526.6550 2.4190 1527.3213 5.1210 1537.7020 4.7204 1559.1245 2.6226 1742.1850 0.7276 2975.8250 60.2762 3018.2266 50.3995 3020.0285 18.0036 3022.8461 38.4423 3045.6185 36.2485 3048.5183 28.5564 3074.1568 24.7461 3087.9122 3.2486 3095.2650 43.3393 3113.4113 42.1603 3117.7637 24.5564 3120.2494 36.3295 3142.7164 61.1883 3752.7494 10.0589 > 3.04109 GHz 0.89330 GHz 0.75786 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$