2,3-Dioxabicyclo[2.2.2]oct-5-ene NIST 11121313213D 1 1.00000 -383.76599 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 17 0 0 0 0 0 0 0 0999 V2000 1.4692 1.4294 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4825 2.1285 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 0.7619 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 2.0560 -1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 0.6647 -1.4607 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8588 2.6249 -1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 -0.1089 -0.8325 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0063 1.8142 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6088 1.2956 2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 2.6516 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0872 0.0731 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3426 2.5009 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 3.6940 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8779 2.5116 -2.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6043 1.2946 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 2.4549 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 0 7 5 1 0 5 4 1 0 4 2 1 0 2 1 2 0 3 1 1 0 4 6 1 0 6 8 1 0 3 8 1 0 1 9 1 0 2 10 1 0 3 11 1 0 4 12 1 0 6 13 1 0 6 14 1 0 8 15 1 0 8 16 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. > 2013-11-12 > 6671-70-1 > 2,3-Dioxabicyclo[2.2.2]oct-5-ene 3,6-Epidioxycyclohexene 5,6-Dioxabicyclo[2.2.2]oct-2-ene Cyclohexene, 3,6-epidioxy- > B3LYP/6-31G* > 3.0668 debye > -383.765985347 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 153.2422 0.0068 324.6147 1.0107 358.8186 4.2557 412.7287 0.4791 426.2195 7.8726 584.5106 0.1579 669.7614 1.0698 683.5624 5.5117 717.0053 23.2825 784.3479 15.5176 827.5142 0.5688 833.2620 0.2376 858.8212 4.8440 947.6746 4.2346 959.8396 40.6269 960.9478 0.0975 976.1628 9.7925 1005.6749 1.7144 1054.2818 3.4610 1067.7222 17.6649 1083.9961 0.0301 1144.0012 0.4767 1196.2619 4.4559 1249.8532 8.7481 1271.4994 0.3323 1304.6409 0.3489 1331.3243 1.2294 1353.1211 2.7855 1353.8971 2.6605 1380.5095 1.9914 1411.6760 6.3596 1504.1868 0.5993 1525.9665 2.0260 1697.6324 0.0120 3065.0786 23.2348 3074.6072 34.4341 3105.5088 0.3415 3113.8770 39.7353 3115.6556 0.0891 3125.1208 38.2033 3195.3581 7.4695 3217.3679 19.3183 > 2.70248 GHz 2.65760 GHz 2.58452 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$