NIST 08101209293D 1 1.00000 -535.28015 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 19 0 0 0 0 0 0 0 0999 V2000 -3.5288 0.0582 0.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8619 0.2948 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2859 1.2549 1.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8127 -0.5963 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 -0.8687 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1628 -0.4152 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4445 -1.7933 -0.8217 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 -0.5444 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6544 -1.5547 -1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5718 -2.3552 -1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4495 -1.4435 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0474 -1.8989 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2535 -0.7418 -1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7170 0.4386 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1392 0.4918 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6744 -1.7562 -1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4408 -3.3127 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 -1.1801 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6896 -2.4807 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 4 1 0 5 8 1 0 8 11 2 0 4 6 2 0 6 9 1 0 9 10 2 0 10 7 1 0 4 7 1 0 5 12 1 0 5 13 1 0 6 14 1 0 8 15 1 0 9 16 1 0 10 17 1 0 11 18 1 0 11 19 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. > 2012-08-10 > 4208-49-5 > B3LYP/6-31G* > 4.5919 debye > -535.280147662 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 25.2821 1.2079 71.6498 0.1170 91.2462 1.3713 111.8494 1.5311 151.5149 0.5557 189.6414 0.0067 215.7848 3.7643 309.2665 3.0438 399.7624 4.3653 440.3556 4.3447 558.5810 3.7402 603.2901 1.3115 610.4348 8.3661 620.9549 11.1785 730.3173 22.9193 739.8849 7.2318 765.4692 53.7864 846.5430 7.0646 900.7466 10.4504 906.4454 1.8864 930.2602 37.0135 948.0179 3.0844 959.4981 35.9511 998.4972 8.5949 1031.6129 37.9502 1034.9959 24.6037 1051.4286 33.3636 1115.2954 55.2437 1156.2316 144.7456 1182.2619 0.9839 1204.3526 115.2346 1261.2295 4.8717 1277.8888 1.2899 1323.6580 312.1328 1332.0229 225.2106 1402.1691 4.5439 1437.3242 7.8046 1480.7747 10.3193 1513.4398 72.3386 1522.2512 2.8849 1624.6883 41.1006 1738.9510 1.4883 1796.9386 319.2537 3057.5752 18.9690 3119.7044 16.4337 3160.6461 10.8485 3178.3434 6.8992 3243.6115 16.3884 3273.5274 1.3930 3296.2018 0.3162 3302.5303 0.8585 > 2.16770 GHz 0.66056 GHz 0.51474 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$