NIST 07071515063D 1 1.00000 -582.61778 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 34 35 0 0 1 0 0 0 0 0999 V2000 -0.2967 1.1777 1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 2.6662 1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3743 0.6720 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7078 3.4364 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7223 2.9248 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7255 1.3908 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5722 0.9707 -1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 3.5700 -1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9001 0.7470 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 1.4204 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1433 2.9377 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3334 3.6934 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5262 -0.8569 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 3.4321 0.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1619 0.6698 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 0.8733 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 3.1178 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7608 4.5053 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9269 2.0042 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0782 0.7782 -2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4557 0.3235 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 3.3782 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 4.6536 -1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 3.1936 -2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -0.3391 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7155 1.1912 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9159 1.0000 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 3.1602 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2665 3.3556 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2260 4.7688 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4014 3.5251 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 -1.2805 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 -1.3142 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 -1.1536 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 4 2 0 0 0 0 2 17 1 0 0 0 0 3 1 1 0 0 0 0 3 13 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 14 1 0 0 0 0 5 8 1 6 0 0 0 6 3 1 0 0 0 0 6 5 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 6 2 0 0 0 0 9 25 1 0 0 0 0 10 9 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 6 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 11 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. > 2015-07-07 > 41678-29-9 > B3LYP/6-31G* > 1.1530 debye > -582.617782073 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 63.8849 0.1268 85.8243 0.6020 154.5255 2.1304 185.4203 0.0250 218.0804 0.3665 222.2348 0.1377 245.2485 0.1290 252.5116 0.2769 265.0096 0.3310 284.6581 0.1016 297.7392 0.4146 314.3907 0.4984 326.0211 0.8707 345.6377 0.1913 375.8175 1.3178 392.3650 0.8926 434.7163 0.2125 467.9775 1.0889 478.2100 0.9942 498.8197 2.4280 516.2570 4.4683 535.7541 1.0565 623.2743 1.8526 654.4832 0.4908 677.3366 1.6305 734.7767 17.1885 781.1943 4.9242 832.5059 6.2810 853.4509 5.4880 862.3477 5.8834 899.1844 1.1004 907.2107 0.3322 938.6713 5.3111 954.4989 0.9471 958.0622 0.7867 985.6704 17.0483 993.9522 11.4040 1001.9099 1.8080 1014.5961 10.4927 1031.1163 3.2656 1039.9667 5.9552 1061.6771 14.0425 1086.7454 52.4387 1090.6618 61.7038 1135.4660 61.4964 1161.0546 3.7552 1163.9565 1.4942 1188.9924 6.9087 1199.6102 11.9548 1229.9179 1.4729 1247.0874 2.1272 1262.7712 13.4171 1283.4407 10.2666 1302.7864 11.2659 1340.8388 0.8131 1374.0132 2.8766 1388.0686 1.6460 1399.8303 6.3107 1416.3652 12.0956 1420.8025 2.6857 1424.2110 3.2720 1435.0502 6.6352 1437.0566 9.8617 1445.2685 6.0338 1501.1349 1.1693 1502.8345 0.8903 1513.1404 4.6410 1513.7741 1.7175 1520.2440 1.7582 1528.3158 4.3038 1529.1744 2.9753 1532.0750 5.6884 1538.1584 1.5599 1551.1883 7.9612 1727.9076 1.3564 1745.7254 3.0350 2997.2035 18.1186 3007.0139 44.5852 3011.2784 33.8592 3042.3357 23.2070 3044.9982 33.3806 3045.3825 18.8173 3051.9911 42.0826 3053.8540 23.9739 3065.7662 26.9496 3107.6224 2.3871 3113.7043 58.2621 3119.8150 28.9231 3123.7475 23.9237 3130.4374 31.5918 3132.2640 22.5664 3141.1314 24.7440 3155.3775 14.7596 3168.6513 20.2858 3182.0929 32.7959 3190.0888 18.5976 > 1.17471 GHz 0.55136 GHz 0.47204 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$