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	hartrees
Energy at 0K	-310.581147
Energy at 298.15K
HF Energy	-309.154437
Nuclear repulsion energy	338.021176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	2980	44.45
2	A	3120	2969	48.83
3	A	3118	2966	8.03
4	A	3112	2961	50.01
5	A	3109	2958	7.78
6	A	3103	2952	32.13
7	A	3071	2922	26.37
8	A	3068	2919	23.18
9	A	3063	2914	20.49
10	A	3051	2903	21.84
11	A	3045	2897	32.29
12	A	3030	2883	66.99
13	A	1533	1458	8.25
14	A	1524	1450	3.98
15	A	1510	1437	6.13
16	A	1506	1433	4.47
17	A	1500	1427	4.98
18	A	1487	1415	3.60
19	A	1425	1355	4.10
20	A	1413	1345	6.03
21	A	1408	1339	2.24
22	A	1403	1335	1.91
23	A	1391	1323	0.11
24	A	1374	1307	0.07
25	A	1342	1276	2.52
26	A	1335	1270	9.32
27	A	1305	1241	4.37
28	A	1287	1224	16.31
29	A	1257	1195	2.03
30	A	1218	1158	6.24
31	A	1190	1132	85.15
32	A	1148	1093	13.23
33	A	1139	1084	11.70
34	A	1069	1017	8.71
35	A	1049	998	4.11
36	A	1036	986	15.65
37	A	999	950	9.63
38	A	920	875	3.93
39	A	917	872	0.29
40	A	877	834	2.05
41	A	839	798	2.80
42	A	825	785	8.11
43	A	775	737	1.01
44	A	568	540	5.49
45	A	507	482	2.27
46	A	421	401	1.59
47	A	360	342	0.64
48	A	319	304	0.16
49	A	270	257	2.36
50	A	197	187	1.95
51	A	157	149	2.61

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2=FULL/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C6H12O (Oxepane)

using model chemistry: MP2=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)