NIST 07251414093D 1 1.00000 -538.64685 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 23 0 0 0 0 0 0 0 1 V2000 0.3133 -0.0039 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 0.7643 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 0.5353 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 1.7500 1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 1.1930 -0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7567 0.6882 -1.6261 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3453 2.0576 0.1343 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3069 -0.3678 1.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5398 0.2132 1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1085 1.2042 -1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0276 0.4108 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6480 0.9341 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -0.7036 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 -0.5701 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5237 0.6837 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5489 -0.2032 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 1.2321 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 2.2682 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7795 2.4886 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9777 -0.8942 2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 1.1041 -2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 2.2595 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1769 -0.6352 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 1.9760 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 6 10 1 0 8 9 3 0 9 12 1 0 10 11 1 0 11 12 2 0 1 13 1 0 1 14 1 0 1 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 4 19 1 0 8 20 1 0 10 21 1 0 10 22 1 0 11 23 1 0 12 24 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. > 2014-07-25 > U299310 > B3LYP/6-31G* > 1.7011 debye > -538.646852496 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 25.1403 0.2495 35.9184 0.7873 57.1690 1.8483 97.2337 0.2801 111.5250 0.2672 127.9420 0.2756 146.4931 0.3594 167.6075 0.0843 184.0688 1.5850 228.6681 0.6479 303.6395 4.7117 334.3937 15.4840 376.9614 2.7460 385.4071 0.9352 401.5442 9.6430 459.2845 0.9435 470.9254 4.8747 527.7085 6.3251 582.0103 43.3568 597.9529 5.9439 627.6859 46.7938 738.3557 5.6250 742.0538 6.6966 836.3874 2.3645 849.1646 1.2796 876.4759 21.8081 932.7649 5.4264 959.3886 18.1066 973.5028 2.7264 995.2797 30.1188 1018.7255 2.9233 1020.0146 78.7579 1063.4023 0.1627 1114.5731 135.9728 1121.6207 1.4751 1140.2205 42.6590 1174.6268 437.0706 1259.0553 155.5401 1284.8138 16.3565 1330.4061 7.2458 1357.7316 6.0018 1395.8240 34.6100 1419.6282 23.8780 1437.9047 17.5866 1443.2820 1.6109 1501.2208 15.6860 1503.5409 2.8119 1509.4592 20.1179 1518.1758 41.1574 1532.2887 14.4746 1710.2001 6.9451 1715.9539 178.6608 1789.4154 137.9276 2223.0506 0.1243 3032.2639 6.0317 3038.9088 49.8885 3075.9056 6.2015 3083.4686 33.4338 3084.3016 32.4908 3134.7700 19.2778 3143.1986 4.6849 3164.6750 4.3662 3187.8274 12.1039 3197.7902 8.6495 3200.0293 1.5382 3495.5145 70.3881 > 1.82915 GHz 0.36254 GHz 0.33587 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$