NIST 07261409273D 1 1.00000 -765.19646 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 7.0303 3.8814 0.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4449 2.8337 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 1.6378 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7816 2.7426 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6440 0.4860 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4145 1.7308 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1769 1.6247 -1.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6467 3.8425 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7566 0.4080 1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7040 -0.5509 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4872 0.6937 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4214 1.6047 -2.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8900 3.8189 -1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8384 -0.7967 2.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5272 1.3127 1.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6334 -0.4523 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2797 2.6995 -2.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2951 2.6273 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5105 0.7730 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3208 4.7013 -0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8177 -1.4262 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6483 0.7841 -1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7199 0.7362 -2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5580 4.6713 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5815 -0.7177 2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9115 -1.2608 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2503 2.6826 -2.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 18 1 0 0 0 0 7 12 2 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 6 1 0 0 0 0 11 22 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 8 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 16 11 2 0 0 0 0 16 26 1 0 0 0 0 17 13 2 0 0 0 0 17 27 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. > 2014-07-26 > 85-52-9 > B3LYP/6-31G* > 3.7400 debye > -765.196464011 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.1528 0.8330 39.2610 0.1016 60.2331 1.6480 86.9456 0.7316 116.3857 0.8673 138.9919 0.4264 170.8757 2.3439 225.7523 2.5880 244.8356 1.7984 273.1175 0.9944 346.5274 8.2123 396.9641 8.3640 416.0098 0.7080 423.5674 4.7556 446.0816 0.6732 457.5110 4.4493 519.8614 10.6241 586.8096 6.7492 611.1131 63.7810 631.7177 0.4730 642.5673 43.9167 651.4990 28.1977 698.1643 1.2090 713.2827 22.5615 722.4533 32.1382 729.6096 77.6852 772.7604 47.5350 799.9530 7.6341 809.1835 1.4279 818.0718 0.7722 865.3593 0.4505 899.7744 5.1196 945.5300 28.0991 949.9684 39.3829 970.1959 3.1480 981.4882 0.5770 1000.6788 0.1751 1006.5117 0.2504 1018.7625 0.9262 1055.0563 1.4762 1073.0799 3.0724 1089.2900 59.0315 1112.5183 6.4937 1162.0889 85.6408 1177.2086 24.5834 1193.6653 0.0188 1199.7883 10.5791 1209.8321 25.0079 1218.6809 217.4850 1283.5943 180.2009 1313.1996 53.0610 1350.6486 12.5564 1352.3549 15.7011 1367.5880 2.7036 1396.2385 104.0683 1487.1498 1.0775 1495.7118 17.8523 1528.9083 11.2678 1539.2622 1.0884 1626.2276 18.3388 1639.3833 9.6543 1653.8324 9.0959 1658.5535 18.5989 1760.4365 162.7817 1816.0025 299.4446 3183.9318 0.0836 3192.6743 1.6013 3194.4621 11.4612 3204.6059 33.3836 3205.7308 9.1853 3213.0160 14.0282 3214.9733 17.7935 3226.8829 6.3773 3236.5742 3.9398 3699.4389 77.3599 > 0.79071 GHz 0.34392 GHz 0.30710 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$