NIST 07071510183D 1 1.00000 -387.48780 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 21 0 0 0 0 0 0 0 0999 V2000 68.8830 30.1407 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 67.6646 29.1964 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 66.6882 29.5383 -1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.1499 27.7411 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 68.5818 31.6225 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 65.5160 30.4406 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 69.7650 32.3796 0.5079 O 0 0 0 0 0 0 0 0 0 0 0 0 64.6775 30.7739 -1.8977 O 0 0 0 0 0 0 0 0 0 0 0 0 69.5427 29.8103 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 69.4636 30.0409 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 67.1138 29.2878 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 67.2259 30.0097 -2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 66.2633 28.6059 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 67.3077 27.0397 -0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 68.8277 27.4839 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 68.6906 27.5773 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 68.0104 32.0500 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 67.9740 31.7442 1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 64.9405 29.9573 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 65.8702 31.3990 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 70.3021 32.3403 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 64.3125 29.9456 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 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. > 2015-07-07 > 4457-71-0 > B3LYP/6-31G* > 2.6310 debye > -387.487800951 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 69.9316 3.0263 77.4535 0.8894 108.4699 7.3293 127.6821 3.9642 167.3818 1.2484 204.2021 2.8238 265.6814 3.5073 300.2872 77.4857 315.4959 87.3245 327.7549 5.4729 345.2785 81.3965 455.4173 0.3209 476.9357 9.2834 494.5962 3.4111 777.8516 2.2625 799.7703 2.6816 875.7431 2.0465 957.9387 0.3499 989.8899 12.2062 991.3377 11.8235 1030.7146 7.5871 1036.4294 59.4135 1077.8948 133.1478 1085.4841 65.4207 1111.2983 5.1892 1134.3170 9.9575 1163.7453 4.6933 1181.5153 4.0285 1240.9583 12.9220 1297.3984 4.2932 1314.1754 0.3111 1335.3743 4.5851 1343.2618 11.4992 1380.7302 5.3294 1393.0767 4.8148 1411.8129 13.9941 1420.6528 7.2051 1437.4465 15.9950 1438.7302 53.8151 1448.5754 16.9452 1513.1043 0.1420 1524.3830 5.8123 1529.6729 2.2152 1531.9265 4.1510 1543.6895 0.5808 1547.8301 0.1229 2984.1578 38.1834 2995.5768 20.6936 3008.2450 71.8978 3009.0680 28.6694 3015.3792 32.8219 3039.5995 35.1909 3065.4483 23.3777 3068.3781 24.5541 3092.5181 43.6591 3103.8590 52.7688 3112.1029 32.7490 3116.0711 51.0318 3735.1522 8.9083 3738.3325 9.5959 > 2.12492 GHz 1.12513 GHz 0.77971 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$