CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at QCISD/TZVP

	hartrees
Energy at 0K	-310.309843
Energy at 298.15K
HF Energy	-309.143398
Nuclear repulsion energy	335.537557

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at QCISD/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	2980	64.99
2	A	3107	2968	65.97
3	A	3104	2965	38.02
4	A	3099	2960	54.14
5	A	3092	2954	14.15
6	A	3085	2948	44.58
7	A	3059	2923	20.80
8	A	3056	2919	35.58
9	A	3051	2914	30.80
10	A	3036	2901	21.71
11	A	3034	2898	32.21
12	A	3016	2881	70.48
13	A	1542	1473	4.31
14	A	1531	1462	1.44
15	A	1522	1454	5.65
16	A	1515	1447	3.85
17	A	1511	1444	4.48
18	A	1496	1429	1.98
19	A	1456	1391	6.40
20	A	1437	1373	13.73
21	A	1430	1366	0.10
22	A	1425	1361	3.02
23	A	1415	1352	0.83
24	A	1388	1326	0.01
25	A	1357	1296	4.15
26	A	1336	1276	13.49
27	A	1306	1248	2.62
28	A	1293	1235	16.97
29	A	1264	1208	1.98
30	A	1225	1171	4.99
31	A	1200	1147	81.89
32	A	1162	1110	27.83
33	A	1136	1085	3.51
34	A	1065	1018	4.30
35	A	1052	1005	7.14
36	A	1035	989	13.35
37	A	1005	960	9.95
38	A	920	879	0.81
39	A	918	877	2.98
40	A	871	832	3.16
41	A	844	806	2.54
42	A	825	788	6.26
43	A	770	736	1.12
44	A	566	541	5.55
45	A	508	486	1.86
46	A	420	402	1.90
47	A	362	346	0.51
48	A	321	306	0.06
49	A	272	260	3.03
50	A	192	184	2.48
51	A	156	149	2.36

Unscaled Zero Point Vibrational Energy (zpe) 38953.0 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 37211.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at QCISD/TZVP

A	B	C
0.11188	0.10047	0.06090

See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.817	-1.176	-0.502
C2	-1.704	-0.172	-0.034
C3	-1.027	1.129	0.418
C4	0.223	1.503	-0.390
C5	1.491	0.808	0.125
C6	1.533	-0.707	-0.097
C7	0.283	-1.455	0.355
H8	-2.362	0.027	-0.882
H9	-2.322	-0.567	0.785
H10	-1.777	1.923	0.344
H11	-0.752	1.066	1.476
H12	0.069	1.270	-1.449
H13	0.376	2.584	-0.319
H14	2.367	1.254	-0.356
H15	1.586	1.018	1.198
H16	1.666	-0.921	-1.163
H17	2.400	-1.123	0.427
H18	0.035	-1.220	1.399
H19	0.458	-2.532	0.294

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4189	2.4900	2.8754	3.1065	2.4300	1.4218	1.9945	2.0720	3.3526	2.9899	2.7680	3.9484	4.0075	3.6705	2.5819	3.3491	2.0836	2.0240
C2	1.4189		1.5343	2.5780	3.3453	3.2813	2.3966	1.0920	1.0993	2.1304	2.1722	2.6878	3.4645	4.3256	3.7087	3.6323	4.2383	2.4851	3.2170
C3	2.4900	1.5343		1.5347	2.5551	3.1916	2.8973	2.1645	2.1650	1.0947	1.0951	2.1689	2.1513	3.4837	2.7290	3.7355	4.1010	2.7584	3.9523
C4	2.8754	2.5780	1.5347		1.5345	2.5849	3.0508	3.0171	3.4847	2.1715	2.1497	1.0950	1.0941	2.1587	2.1474	2.9250	3.5076	3.2636	4.0989
C5	3.1065	3.3453	2.5551	1.5345		1.5308	2.5753	4.0578	4.1067	3.4596	2.6305	2.1705	2.1434	1.0947	1.0974	2.1626	2.1556	2.8027	3.4997
C6	2.4300	3.2813	3.1916	2.5849	1.5308		1.5259	4.0401	3.9574	4.2501	3.2915	2.8064	3.4948	2.1459	2.1572	1.0949	1.0961	2.1787	2.1542
C7	1.4218	2.3966	2.8973	3.0508	2.5753	1.5259		3.2743	2.7856	3.9563	2.9461	3.2750	4.0957	3.4911	2.9195	2.1220	2.1448	1.0981	1.0928
H8	1.9945	1.0920	2.1645	3.0171	4.0578	4.0401	3.2743		1.7703	2.3330	3.0386	2.7881	3.7882	4.9137	4.5707	4.1476	5.0712	3.5363	3.9851
H9	2.0720	1.0993	2.1650	3.4847	4.1067	3.9574	2.7856	1.7703		2.5869	2.3687	3.7524	4.2925	5.1583	4.2374	4.4527	4.7688	2.5223	3.4399
H10	3.3526	2.1304	1.0947	2.1715	3.4596	4.2501	3.9563	2.3330	2.5869		1.7509	2.6547	2.3473	4.2557	3.5851	4.7133	5.1705	3.7783	4.9843
H11	2.9899	2.1722	1.0951	2.1497	2.6305	3.2915	2.9461	3.0386	2.3687	1.7509		3.0441	2.6067	3.6218	2.3542	4.0933	3.9780	2.4189	3.9754
H12	2.7680	2.6878	2.1689	1.0950	2.1705	2.8064	3.2750	2.7881	3.7524	2.6547	3.0441		1.7600	2.5448	3.0605	2.7268	3.8318	3.7831	4.2001
H13	3.9484	3.4645	2.1513	1.0941	2.1434	3.4948	4.0957	3.7882	4.2925	2.3473	2.6067	1.7600		2.3950	2.4927	3.8293	4.2891	4.1878	5.1529
H14	4.0075	4.3256	3.4837	2.1587	1.0947	2.1459	3.4911	4.9137	5.1583	4.2557	3.6218	2.5448	2.3950		1.7552	2.4231	2.5028	3.8262	4.2892
H15	3.6705	3.7087	2.7290	2.1474	1.0974	2.1572	2.9195	4.5707	4.2374	3.5851	2.3542	3.0605	2.4927	1.7552		3.0558	2.4169	2.7304	3.8329
H16	2.5819	3.6323	3.7355	2.9250	2.1626	1.0949	2.1220	4.1476	4.4527	4.7133	4.0933	2.7268	3.8293	2.4231	3.0558		1.7630	3.0516	2.4848
H17	3.3491	4.2383	4.1010	3.5076	2.1556	1.0961	2.1448	5.0712	4.7688	5.1705	3.9780	3.8318	4.2891	2.5028	2.4169	1.7630		2.5589	2.4033
H18	2.0836	2.4851	2.7584	3.2636	2.8027	2.1787	1.0981	3.5363	2.5223	3.7783	2.4189	3.7831	4.1878	3.8262	2.7304	3.0516	2.5589		1.7667
H19	2.0240	3.2170	3.9523	4.0989	3.4997	2.1542	1.0928	3.9851	3.4399	4.9843	3.9754	4.2001	5.1529	4.2892	3.8329	2.4848	2.4033	1.7667

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.889	O1	C2	H8	104.430
O1	C2	H9	110.091	O1	C7	C6	111.002
O1	C7	H18	110.902	O1	C7	H19	106.469
C2	O1	C7	115.056	C2	C3	C4	114.283
C2	C3	H10	107.070	C2	C3	H11	110.284
C3	C2	H8	109.866	C3	C2	H9	109.481
C3	C4	C5	112.710	C3	C4	H12	110.006
C3	C4	H13	108.681	C4	C3	H10	110.225
C4	C3	H11	108.500	C4	C5	C6	114.974
C4	C5	H14	109.236	C4	C5	H15	108.205
C5	C4	H12	110.142	C5	C4	H13	108.086
C5	C6	C7	114.809	C5	C6	H16	109.786
C5	C6	H17	109.165	C6	C5	H14	108.490
C6	C5	H15	109.211	C6	C7	H18	111.212
C6	C7	H19	109.588	C7	C6	H16	106.983
C7	C6	H17	108.664	H8	C2	H9	107.776
H10	C3	H11	106.176	H12	C4	H13	107.024
H14	C5	H15	106.388	H16	C6	H17	107.149
H18	C7	H19	107.487

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: QCISD/TZVP

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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All results from a given calculation for C6H12O (Oxepane)

using model chemistry: QCISD/TZVP

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)