1,3-Dioxepin, 4,7-dihydro- NIST 11121313213D 1 1.00000 -345.74290 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 15 15 0 0 0 0 0 0 0 0999 V2000 2.0758 -0.6864 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0824 0.6351 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 -1.5467 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 1.4853 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 -1.0292 -0.6899 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 0.9582 0.5653 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9866 -0.0386 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0193 -1.2104 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0326 1.1670 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0769 -2.5397 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4377 -1.6882 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 1.6255 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 2.4794 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5649 0.3720 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6658 -0.4543 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 7 5 1 0 5 3 1 0 3 1 1 0 1 2 2 0 2 4 1 0 4 6 1 0 7 6 1 0 1 8 1 0 2 9 1 0 3 10 1 0 3 11 1 0 4 12 1 0 4 13 1 0 7 14 1 0 7 15 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 > 5417-32-3 > 1,3-Dioxepin, 4,7-dihydro- 1,3-Dioxacyclohept-5-ene 1,3-Dioxep-5-ene 1,4-Butenediol formal > B3LYP/6-31G* > 0.7449 debye > -345.742898277 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 139.6505 7.1118 286.7092 3.6558 290.8591 9.1203 357.7480 0.0493 381.5646 2.6077 491.2686 0.7110 647.5999 29.5069 684.1563 5.4725 787.7734 10.7524 868.3907 1.3519 930.9929 21.5517 949.7755 0.7465 980.7151 1.1950 1026.4930 22.2789 1031.5509 37.0916 1046.4993 0.7198 1134.4255 121.4686 1160.3793 164.2648 1174.5009 22.9216 1240.9423 2.5685 1281.0856 49.3554 1309.6438 8.3934 1337.4408 0.0238 1399.8127 2.7214 1417.8253 21.7279 1429.7126 0.3546 1459.6640 15.6899 1510.6135 0.9916 1515.1647 4.8285 1542.2130 0.3166 1740.1757 0.1050 2998.0716 4.0024 2999.3322 86.8330 3012.4230 99.2257 3055.4924 58.7644 3086.6847 59.9272 3087.8364 2.7792 3156.4100 9.3204 3178.7565 33.4903 > 3.69876 GHz 3.46959 GHz 2.04001 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$