NIST 07061517103D 1 1.00000 -1104.00588 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 16 0 0 0 0 0 0 0 0999 V2000 0.8516 1.4837 -0.3595 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6491 -0.0532 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8607 -1.5833 -0.3403 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8422 -1.2995 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 -0.0309 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 1.2666 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4573 2.6027 0.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 1.4723 -1.8287 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 0.0176 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6717 -0.0261 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 -1.2965 1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4003 -2.1858 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5584 -0.0184 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 -0.0481 -1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 2.1525 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 1.3241 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 8 2 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 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 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2015-07-06 > 55337-75-2 > B3LYP/6-31G* > 4.9482 debye > -1104.00587930 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 127.8549 2.2071 156.1146 1.8602 234.2418 2.0776 253.9764 4.7995 309.4279 3.4678 331.7608 1.2491 359.9479 1.8907 409.6912 30.2230 452.7855 9.8720 528.8362 19.1692 624.1010 7.3637 658.5441 2.0451 719.6611 32.7796 748.9168 1.1258 837.0339 5.0757 857.9999 37.2943 902.5183 10.4762 942.3877 6.0934 1038.2426 4.8415 1057.5075 0.4649 1108.9296 98.9224 1120.5222 45.1625 1178.7983 37.3169 1210.5602 20.3874 1254.4646 14.8277 1272.7945 10.5775 1317.2958 93.0000 1337.2783 34.2170 1356.9253 18.6859 1402.1360 2.5085 1448.1245 7.7372 1480.4692 7.1486 1498.7316 11.0192 1509.2981 4.4865 3045.5606 22.8665 3057.7336 25.5497 3080.0357 1.6712 3085.0251 7.6095 3113.5837 3.6205 3125.3022 7.6339 3139.3957 4.3799 3159.6356 1.4594 > 2.37751 GHz 1.26118 GHz 1.03967 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$