NIST 07011514483D 1 1.00000 -350.41088 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 4.0120 1.4835 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 1.7861 1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9424 0.5950 2.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 2.9164 2.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0355 2.6220 0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 0.9844 2.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8526 2.8657 2.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.7193 2.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4741 0.5417 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6008 1.2666 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 0.0071 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5586 -0.0650 2.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4988 3.5416 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7215 2.4076 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 1.5548 3.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0807 0.0933 3.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 1.6145 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4448 3.7794 1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1661 3.0763 2.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2558 0.7930 2.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5025 1.4995 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3857 1.9740 3.3790 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 2 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 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. > 2015-07-01 > 106-35-4 > B3LYP/6-31G* > 2.4060 debye > -350.410881839 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 36.4763 1.0425 46.2627 1.3346 64.8070 0.3654 130.5356 1.3173 190.0826 0.3936 200.6014 0.2526 246.1734 0.2261 263.8861 4.1375 335.0029 9.8040 389.4517 0.0644 448.8146 1.1192 470.7203 0.3600 628.0244 2.7023 731.3296 2.4194 754.1638 5.4158 796.5999 4.2281 830.2009 2.9513 901.0448 5.6980 930.9831 2.8582 969.4119 9.7865 1011.2722 3.5616 1043.7502 26.9764 1053.0777 1.1259 1086.7599 0.9110 1132.9686 23.4534 1139.1068 2.2406 1159.7941 38.7101 1226.8727 2.6524 1275.8834 4.6847 1300.4773 0.8100 1335.9125 5.0001 1372.1512 5.9518 1392.7313 10.5022 1405.4036 1.3107 1414.4320 22.4862 1442.3766 3.9627 1444.3600 5.4405 1480.5704 2.5145 1488.8458 17.3137 1508.5652 4.8809 1524.2055 1.6504 1524.4474 4.6492 1529.1292 7.3172 1533.2071 8.2742 1539.4224 4.9471 1807.4322 99.2610 3017.4725 19.8875 3025.0581 12.9450 3039.4664 19.8126 3042.9861 36.6744 3045.9443 22.9485 3051.9274 12.6305 3064.9554 15.5019 3065.7621 25.3684 3080.9136 4.9407 3098.3975 28.9032 3108.4317 73.5387 3110.3730 44.3768 3131.6431 26.2284 3142.2553 22.2916 > 3.96144 GHz 0.92663 GHz 0.89899 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$