NIST 07011511453D 1 1.00000 -574.64723 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 22 0 0 0 0 0 0 0 0999 V2000 1.7190 2.1979 1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0213 1.8767 1.9118 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0216 2.8544 1.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 0.9616 1.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3328 3.3042 1.3499 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9204 4.0784 2.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1808 2.5190 1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9904 4.9632 2.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2606 3.4058 1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1660 4.6366 1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1532 5.5804 1.8227 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3632 5.3059 1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9359 0.5417 2.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 1.2205 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 0.1945 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 4.3387 3.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2397 1.5591 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 5.9221 2.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1571 3.1248 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8652 4.4168 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1951 5.1652 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9997 6.1794 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 6 8 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 10 2 0 0 0 0 8 18 1 0 0 0 0 9 7 2 0 0 0 0 9 19 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 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. > 2015-07-01 > 1200-06-2 > B3LYP/6-31G* > 2.5932 debye > -574.647230238 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 29.4285 0.9948 57.9753 3.4833 80.2980 0.7639 94.5746 0.7290 110.0451 1.5108 192.3681 4.9133 231.9406 3.7663 255.8886 1.0496 305.9336 1.0405 374.7272 1.1809 394.5159 0.4979 430.5120 0.0122 460.4296 3.0741 529.8054 10.0642 534.9590 17.1786 592.2142 3.8071 634.4897 1.0710 662.0851 0.9219 708.6870 2.6605 762.9465 20.6733 812.6656 2.4168 834.9215 23.3734 854.1950 28.3360 924.1894 12.8545 940.1888 16.1258 950.6641 1.9756 1028.0682 22.2125 1034.7781 52.4033 1074.1268 8.0897 1080.3457 64.9480 1139.7986 12.5501 1185.6269 0.7735 1194.7179 1.3304 1217.8812 36.4211 1235.2991 349.8833 1249.1444 590.2830 1304.0317 43.2998 1338.0336 1.9381 1362.4304 43.6298 1423.3543 55.3850 1466.8056 0.2716 1499.3995 29.1621 1500.2551 9.9240 1504.9291 8.2949 1520.3746 5.4737 1534.8486 55.3689 1560.7369 180.3048 1644.2408 9.3431 1674.2385 16.7156 1848.6868 211.7036 3023.4642 56.4080 3072.2854 2.1565 3081.6520 45.2635 3134.4939 5.5483 3157.5522 26.6943 3184.3961 8.1778 3210.4183 9.9485 3215.9854 3.4656 3231.4438 9.2424 3246.1059 2.3995 > 3.31417 GHz 0.41965 GHz 0.38809 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$