CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-310.823176
Energy at 298.15K
HF Energy	-310.447625
Nuclear repulsion energy	335.092158

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 B2PLYP=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	3115	70.36
2	A	3100	3100	88.69
3	A	3096	3096	28.18
4	A	3090	3090	56.53
5	A	3081	3081	26.13
6	A	3075	3075	45.78
7	A	3053	3053	21.31
8	A	3049	3049	35.99
9	A	3044	3044	37.33
10	A	3031	3031	22.41
11	A	3023	3023	42.38
12	A	3004	3004	80.81
13	A	1546	1546	7.62
14	A	1535	1535	3.54
15	A	1527	1527	5.90
16	A	1523	1523	5.77
17	A	1518	1518	4.48
18	A	1504	1504	3.74
19	A	1440	1440	3.80
20	A	1424	1424	8.61
21	A	1419	1419	1.81
22	A	1412	1412	3.25
23	A	1404	1404	0.27
24	A	1384	1384	0.24
25	A	1350	1350	2.60
26	A	1337	1337	9.69
27	A	1307	1307	3.16
28	A	1291	1291	16.65
29	A	1261	1261	2.01
30	A	1225	1225	4.74
31	A	1185	1185	73.78
32	A	1147	1147	48.56
33	A	1128	1128	4.64
34	A	1061	1061	2.59
35	A	1047	1047	11.06
36	A	1024	1024	14.75
37	A	1000	1000	12.32
38	A	917	917	0.27
39	A	912	912	3.41
40	A	865	865	2.79
41	A	841	841	3.99
42	A	821	821	6.91
43	A	765	765	1.40
44	A	571	571	6.34
45	A	510	510	2.19
46	A	418	418	1.66
47	A	358	358	0.63
48	A	323	323	0.10
49	A	273	273	2.63
50	A	193	193	2.55
51	A	142	142	2.19

Unscaled Zero Point Vibrational Energy (zpe) 38832.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 38832.0 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 B2PLYP=FULL/6-311G*

A	B	C
0.11100	0.10065	0.06057

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.763	-1.206	-0.499
C2	-1.693	-0.245	-0.029
C3	-1.085	1.096	0.407
C4	0.161	1.517	-0.385
C5	1.452	0.865	0.130
C6	1.563	-0.645	-0.096
C7	0.350	-1.455	0.351
H8	-2.366	-0.090	-0.874
H9	-2.289	-0.666	0.794
H10	-1.868	1.856	0.310
H11	-0.829	1.070	1.471
H12	0.024	1.297	-1.449
H13	0.275	2.603	-0.306
H14	2.312	1.351	-0.342
H15	1.537	1.078	1.203
H16	1.706	-0.850	-1.162
H17	2.455	-1.023	0.418
H18	0.096	-1.256	1.400
H19	0.567	-2.523	0.265

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4182	2.4950	2.8782	3.0967	2.4264	1.4215	1.9893	2.0713	3.3541	3.0111	2.7908	3.9526	4.0024	3.6608	2.5814	3.3506	2.0844	2.0208
C2	1.4182		1.5356	2.5824	3.3388	3.2818	2.4047	1.0915	1.0994	2.1345	2.1739	2.7097	3.4725	4.3229	3.7017	3.6343	4.2440	2.5031	3.2222
C3	2.4950	1.5356		1.5350	2.5621	3.2092	2.9274	2.1658	2.1688	1.0950	1.0950	2.1712	2.1510	3.4878	2.7405	3.7470	4.1256	2.8132	3.9804
C4	2.8782	2.5824	1.5350		1.5357	2.5941	3.0680	3.0343	3.4865	2.1709	2.1510	1.0947	1.0943	2.1585	2.1475	2.9322	3.5163	3.2994	4.1122
C5	3.0967	3.3388	2.5621	1.5357		1.5313	2.5779	4.0615	4.0957	3.4689	2.6540	2.1720	2.1433	1.0948	1.0971	2.1622	2.1575	2.8200	3.5040
C6	2.4264	3.2818	3.2092	2.5941	1.5313		1.5256	4.0439	3.9534	4.2653	3.3352	2.8235	3.5006	2.1462	2.1579	1.0946	1.0964	2.1831	2.1559
C7	1.4215	2.4047	2.9274	3.0680	2.5779	1.5256		3.2770	2.7892	3.9848	3.0036	3.3042	4.1111	3.4933	2.9241	2.1198	2.1498	1.0980	1.0928
H8	1.9893	1.0915	2.1658	3.0343	4.0615	4.0439	3.2770		1.7665	2.3317	3.0349	2.8226	3.8145	4.9241	4.5733	4.1526	5.0775	3.5487	3.9769
H9	2.0713	1.0994	2.1688	3.4865	4.0957	3.9534	2.7892	1.7665		2.6015	2.3669	3.7725	4.2971	5.1501	4.2243	4.4518	4.7715	2.5299	3.4466
H10	3.3541	2.1345	1.0950	2.1709	3.4689	4.2653	3.9848	2.3317	2.6015		1.7447	2.6432	2.3516	4.2606	3.6053	4.7184	5.1946	3.8375	5.0096
H11	3.0111	2.1739	1.0950	2.1510	2.6540	3.3352	3.0036	3.0349	2.3669	1.7447		3.0508	2.5934	3.6377	2.3817	4.1291	4.0342	2.5044	4.0386
H12	2.7908	2.7097	2.1712	1.0947	2.1720	2.8235	3.3042	2.8226	3.7725	2.6432	3.0508		1.7536	2.5426	3.0610	2.7428	3.8443	3.8264	4.2216
H13	3.9526	3.4725	2.1510	1.0943	2.1433	3.5006	4.1111	3.8145	4.2971	2.3516	2.5934	1.7536		2.3913	2.4890	3.8346	4.2922	4.2230	5.1653
H14	4.0024	4.3229	3.4878	2.1585	1.0948	2.1462	3.4933	4.9241	5.1501	4.2606	3.6377	2.5426	2.3913		1.7491	2.4259	2.4969	3.8397	4.2917
H15	3.6608	3.7017	2.7405	2.1475	1.0971	2.1579	2.9241	4.5733	4.2243	3.6053	2.3817	3.0610	2.4890	1.7491		3.0555	2.4229	2.7504	3.8448
H16	2.5814	3.6343	3.7470	2.9322	2.1622	1.0946	2.1198	4.1526	4.4518	4.7184	4.1291	2.7428	3.8346	2.4259	3.0555		1.7570	3.0534	2.4764
H17	3.3506	4.2440	4.1256	3.5163	2.1575	1.0964	2.1498	5.0775	4.7715	5.1946	4.0342	3.8443	4.2922	2.4969	2.4229	1.7570		2.5658	2.4158
H18	2.0844	2.5031	2.8132	3.2994	2.8200	2.1831	1.0980	3.5487	2.5299	3.8375	2.5044	3.8264	4.2230	3.8397	2.7504	3.0534	2.5658		1.7646
H19	2.0208	3.2222	3.9804	4.1122	3.5040	2.1559	1.0928	3.9769	3.4466	5.0096	4.0386	4.2216	5.1653	4.2917	3.8448	2.4764	2.4158	1.7646

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.224	O1	C2	H8	104.108
O1	C2	H9	110.080	O1	C7	C6	110.779
O1	C7	H18	110.992	O1	C7	H19	106.232
C2	O1	C7	115.736	C2	C3	C4	114.493
C2	C3	H10	107.282	C2	C3	H11	110.336
C3	C2	H8	109.905	C3	C2	H9	109.680
C3	C4	C5	113.105	C3	C4	H12	110.188
C3	C4	H13	108.628	C4	C3	H10	110.147
C4	C3	H11	108.591	C4	C5	C6	115.516
C4	C5	H14	109.138	C4	C5	H15	108.149
C5	C4	H12	110.198	C5	C4	H13	107.993
C5	C6	C7	114.977	C5	C6	H16	109.737
C5	C6	H17	109.266	C6	C5	H14	108.481
C6	C5	H15	109.251	C6	C7	H18	111.590
C6	C7	H19	109.735	C7	C6	H16	106.847
C7	C6	H17	109.051	H8	C2	H9	107.469
H10	C3	H11	105.625	H12	C4	H13	106.474
H14	C5	H15	105.880	H16	C6	H17	106.624
H18	C7	H19	107.305

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B2PLYP=FULL/6-311G*

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: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)