NIST 06301522583D 1 1.00000 -538.72313 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 25 0 0 0 0 0 0 0 0999 V2000 2.3352 3.0287 1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0573 4.0769 0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8258 2.9389 1.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5591 3.3392 2.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 1.7758 1.0347 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 3.6638 2.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6854 2.1600 1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 2.1140 3.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 1.0322 2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 3.6124 3.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 2.1070 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5702 2.8345 2.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 4.0869 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3619 5.0641 0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6199 3.8477 -0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 4.2593 3.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2756 1.5860 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4764 1.9581 4.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 2.1741 3.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 0.2939 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 0.5142 2.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1148 4.1777 4.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7067 1.4948 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6331 2.7934 2.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 6 2 0 0 0 0 4 1 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 3 1 0 0 0 0 7 17 1 0 0 0 0 8 4 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 8 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 7 2 0 0 0 0 11 23 1 0 0 0 0 12 11 1 0 0 0 0 12 24 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. > 2015-06-30 > 3674-77-9 > B3LYP/6-31G* > 1.2408 debye > -538.723131771 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 32.7557 2.5016 47.5726 0.5333 110.4786 0.1660 179.0439 3.2334 210.6414 1.4524 230.9270 0.2180 295.9251 0.0731 321.7287 2.8271 347.6528 7.3251 419.1915 0.0272 477.6854 2.3034 503.2173 3.4386 602.7877 16.4524 633.4321 0.0531 675.5361 2.7183 704.1680 2.0011 719.7247 30.4537 772.9063 2.4767 783.3263 18.4213 869.5540 2.9432 879.2213 4.9972 888.8271 33.3330 904.5429 16.1693 940.5878 2.7107 957.9945 15.6770 978.4959 0.0081 999.2991 0.4898 1018.5752 1.2588 1054.5273 19.4369 1070.7613 71.4925 1077.3487 80.2099 1102.7224 10.6107 1113.0354 12.3782 1151.7563 14.5264 1175.1460 10.8531 1191.9951 0.1081 1208.3360 4.4611 1228.0426 158.5842 1237.7349 10.1173 1263.0888 28.4245 1271.9737 84.0328 1343.6603 1.3561 1361.8662 0.6309 1391.0514 3.1135 1393.3623 1.6164 1430.8121 13.2106 1493.7254 10.6177 1511.5462 3.0976 1512.1506 0.1756 1541.0912 3.8591 1542.9176 1.5519 1560.4335 0.6365 1643.1768 0.2803 1662.6265 0.1401 3039.5611 32.6058 3051.7368 70.3931 3071.6705 9.8983 3089.3615 38.5316 3131.4781 46.1139 3150.4915 12.1751 3154.6448 21.6233 3179.3973 0.1785 3188.8487 15.0656 3201.4819 28.6306 3209.8998 16.8192 3217.2505 6.3435 > 1.80462 GHz 0.68268 GHz 0.66202 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$