NIST 07271415083D 1 1.00000 -829.72544 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 32 0 0 0 0 0 0 0 0999 V2000 6.0371 0.7322 -1.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -0.4873 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 1.5266 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7569 -0.9426 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3963 1.0416 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7246 2.8135 -1.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7521 -0.1770 0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4229 1.7382 0.8593 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3274 3.1957 -2.5797 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 3.4940 -1.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9084 8.9809 -1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5967 8.1516 -2.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 6.9996 -2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2659 7.1575 -2.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 6.1076 -2.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 4.7229 -1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1523 5.7655 -1.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 4.8787 -1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5227 1.1101 -2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1870 -1.0810 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0342 -1.8940 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2322 -0.5011 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5923 9.8048 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 9.4081 -0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3756 8.3607 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5341 7.7649 -2.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1605 8.8066 -3.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 8.1104 -2.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 6.2433 -2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 5.6145 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 4.0461 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 5 8 1 0 6 9 2 0 6 10 1 0 10 16 1 0 11 12 1 0 12 13 1 0 1 2 1 0 2 4 2 0 4 7 1 0 7 5 2 0 5 3 1 0 1 3 2 0 13 14 1 0 14 15 2 0 15 18 1 0 18 16 2 0 16 17 1 0 13 17 2 0 1 19 1 0 2 20 1 0 4 21 1 0 7 22 1 0 11 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 12 27 1 0 14 28 1 0 15 29 1 0 17 30 1 0 18 31 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. > 2014-07-27 > U354705 > B3LYP/6-31G* > 1.5027 debye > -829.725436295 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 9.2862 0.0265 26.4746 1.8925 34.0195 0.3916 51.3338 0.5304 72.3220 0.9896 132.1666 0.2143 140.8877 0.1044 157.8146 1.4172 224.5552 0.1709 245.7444 0.1432 263.1395 0.1471 294.5514 3.4068 318.2773 3.0450 327.4812 1.5508 364.3848 1.8217 427.4234 1.3882 451.4577 1.4285 464.9864 2.4407 520.3280 4.5614 530.1478 6.3298 536.3431 2.5862 549.9973 7.8173 593.5812 4.0760 617.6428 1.3183 677.3323 6.4321 686.6281 5.2154 709.7849 11.8047 749.4834 1.1778 757.7894 39.7132 791.9836 29.8940 795.4971 3.5207 803.5720 10.4454 834.4153 17.0486 873.2293 5.6471 881.2552 1.2457 894.6330 6.1316 915.7933 7.9134 919.0581 16.0123 971.4653 0.3946 975.0384 1.5465 996.4900 1.4431 996.7562 0.2526 1020.4235 6.1974 1062.7655 38.0536 1082.1734 4.2179 1093.6284 10.0650 1109.3363 53.6851 1128.1299 6.2088 1141.5334 62.8445 1185.5343 132.0164 1189.0722 58.9102 1196.2598 0.3660 1262.9762 134.3782 1270.0259 310.5485 1280.5308 83.7074 1286.1451 25.7105 1324.3396 422.2558 1343.2678 0.1081 1362.1814 0.5693 1365.8764 21.1048 1372.4037 5.3661 1435.9021 1.4010 1488.7404 43.7215 1500.0972 62.7848 1517.5884 1.8178 1527.0672 7.9253 1535.0007 31.2708 1536.9875 35.9235 1540.4168 25.0893 1636.3249 11.4046 1647.5773 48.0613 1663.3375 29.2142 1667.1954 63.8605 1801.3123 214.5108 3047.0775 26.3166 3048.5205 35.6983 3081.5277 8.4361 3118.0040 46.3320 3122.6120 35.2013 3180.6637 9.0422 3197.9932 3.6762 3200.0081 24.7435 3213.3296 14.8125 3222.4127 6.6744 3226.2702 4.9049 3230.6629 2.0530 3233.7138 5.3032 > 1.01575 GHz 0.19175 GHz 0.17738 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$