NIST 07151400273D 1 1.00000 -883.09873 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 36 37 0 0 0 0 0 0 0 0999 V2000 4.9664 1.5750 3.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1633 2.6717 3.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9752 3.8819 3.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4147 3.4554 4.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3699 1.9534 3.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6791 -1.8271 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1866 -3.1058 -1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0258 -3.5493 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3624 -2.7232 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8467 -1.4301 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0139 -0.9991 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1971 -0.5150 1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1146 -0.7701 2.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 0.1788 3.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 -0.1383 3.7954 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3298 1.2068 3.8791 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5381 5.0159 3.9072 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4055 4.1787 3.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7760 3.6944 5.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6973 2.7918 3.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5803 -1.4753 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7014 -3.7548 -1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6378 -4.5434 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4609 -3.0814 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4014 -0.0049 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6677 0.4604 1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 -1.7335 2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3757 5.2553 3.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4195 3.8079 3.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1614 4.0171 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7808 3.3102 5.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7494 4.7663 5.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 3.1889 6.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 1.9577 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1712 2.7941 4.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4761 3.7466 2.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 1 1 0 5 16 2 0 3 17 2 0 4 18 1 0 4 19 1 0 2 20 1 0 2 1 2 0 1 5 1 0 5 4 1 0 4 3 1 0 2 3 1 0 6 11 2 0 11 10 1 0 10 9 2 0 9 8 1 0 8 7 2 0 6 7 1 0 6 21 1 0 7 22 1 0 8 23 1 0 9 24 1 0 11 25 1 0 12 26 1 0 13 27 1 0 18 28 1 0 18 29 1 0 18 30 1 0 19 31 1 0 19 32 1 0 19 33 1 0 20 34 1 0 20 35 1 0 20 36 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. > 2014-07-15 > R435011 > B3LYP/6-31G* > 3.4135 debye > -883.098729810 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.1922 0.5873 24.1297 0.2195 32.1842 0.8175 55.3409 1.1860 61.9642 2.6033 87.8180 4.0913 91.7918 0.1668 132.8907 2.0272 151.1194 1.9113 157.8385 1.5988 188.7002 0.1513 193.6060 6.9601 209.3609 0.2573 228.8886 1.3291 264.3492 3.4998 276.5405 1.1725 286.2307 2.2441 292.7528 1.0508 303.3825 2.0160 329.5050 1.7663 360.8710 6.2592 412.2108 0.4469 416.6042 10.3643 433.6952 3.5553 483.9027 3.2774 530.5622 3.3337 543.7964 7.3058 575.0931 5.4693 616.6307 36.8432 633.7961 0.6104 645.1725 10.6019 678.8433 7.2930 702.6730 20.7336 736.6375 11.0642 756.3681 3.9421 778.8293 18.8073 806.6845 6.4752 816.2788 5.7437 852.7128 0.3172 862.4739 2.1631 877.9877 5.0731 902.2855 4.3433 936.9750 0.1466 944.1934 4.4140 970.2941 0.0179 976.6318 1.5341 997.7087 6.2525 1013.3844 21.9022 1016.6227 2.8507 1033.3804 19.9604 1040.8077 2.8983 1056.5360 13.3404 1058.6736 0.6027 1075.0344 71.4004 1115.3857 4.0461 1162.4522 3.3044 1171.1290 81.4191 1195.4773 0.3113 1217.4278 28.0906 1235.8645 22.4401 1236.6462 204.1795 1267.4944 137.1972 1302.8739 20.8103 1312.4075 133.1265 1342.6006 1.2995 1351.7588 54.3942 1373.9062 2.7979 1387.1716 18.0215 1416.4694 2.8707 1436.5886 18.7059 1440.4100 6.8453 1491.6571 6.8213 1497.9460 17.3934 1500.4139 31.4705 1513.0826 4.3770 1516.7196 0.0739 1530.6312 14.1531 1538.4838 5.7876 1546.3229 2.3858 1633.1921 14.3976 1654.4498 19.2680 1659.4934 40.2106 1692.1317 107.1993 1713.0025 382.0232 1785.1863 389.4769 1824.2731 32.9076 3055.4788 25.3041 3057.4919 2.2135 3058.1750 11.0532 3116.5691 7.4198 3124.5103 19.3930 3128.3350 21.1450 3141.3179 0.6543 3144.8030 15.1114 3170.4687 4.5548 3184.7618 4.1698 3190.8733 0.3973 3194.8963 7.1584 3201.5035 10.9768 3210.9381 25.5301 3214.2124 12.0245 3217.7728 18.2983 > 0.66369 GHz 0.17009 GHz 0.14900 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$