CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-310.472831
Energy at 298.15K	-310.465088
HF Energy	-309.041176
Nuclear repulsion energy	336.144256

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3258	3258	87.18	97.12	0.30	0.46
2	A	3246	3246	81.30	105.47	0.39	0.56
3	A	3234	3234	99.78	75.87	0.58	0.74
4	A	3226	3226	46.82	46.86	0.52	0.68
5	A	3218	3218	33.40	124.10	0.43	0.60
6	A	3211	3211	56.91	92.77	0.27	0.42
7	A	3194	3194	44.70	251.30	0.10	0.18
8	A	3185	3185	46.99	68.12	0.55	0.71
9	A	3183	3183	47.96	47.61	0.29	0.45
10	A	3173	3173	24.43	24.85	0.58	0.74
11	A	3167	3167	24.39	37.93	0.50	0.67
12	A	3161	3161	56.26	65.03	0.48	0.65
13	A	1662	1662	3.13	1.73	0.30	0.46
14	A	1649	1649	0.81	12.25	0.75	0.85
15	A	1639	1639	3.27	3.59	0.75	0.86
16	A	1632	1632	3.73	9.65	0.74	0.85
17	A	1626	1626	3.83	17.23	0.75	0.86
18	A	1613	1613	1.40	17.42	0.75	0.86
19	A	1565	1565	10.76	2.79	0.66	0.80
20	A	1542	1542	19.67	5.33	0.74	0.85
21	A	1535	1535	0.11	2.51	0.75	0.85
22	A	1529	1529	6.72	0.61	0.71	0.83
23	A	1516	1516	1.39	0.88	0.75	0.85
24	A	1487	1487	0.83	0.34	0.75	0.86
25	A	1451	1451	5.94	4.63	0.70	0.82
26	A	1433	1433	27.27	12.58	0.72	0.83
27	A	1404	1404	7.30	19.97	0.74	0.85
28	A	1385	1385	25.72	3.72	0.70	0.82
29	A	1354	1354	3.94	1.90	0.75	0.86
30	A	1315	1315	8.73	2.55	0.56	0.72
31	A	1301	1301	118.95	4.66	0.68	0.81
32	A	1243	1243	23.56	3.66	0.23	0.38
33	A	1186	1186	4.23	1.57	0.74	0.85
34	A	1121	1121	0.29	2.51	0.63	0.77
35	A	1110	1110	16.70	8.52	0.74	0.85
36	A	1099	1099	10.50	11.04	0.75	0.86
37	A	1075	1075	9.52	2.53	0.71	0.83
38	A	980	980	0.60	1.34	0.34	0.51
39	A	969	969	4.00	1.71	0.73	0.85
40	A	919	919	6.16	2.46	0.22	0.36
41	A	897	897	2.07	1.16	0.21	0.35
42	A	874	874	5.50	3.11	0.18	0.31
43	A	808	808	1.29	17.42	0.09	0.16
44	A	610	610	7.69	1.04	0.67	0.80
45	A	542	542	2.38	0.30	0.75	0.86
46	A	442	442	1.95	1.15	0.26	0.41
47	A	376	376	0.79	0.88	0.61	0.76
48	A	343	343	0.11	0.62	0.33	0.50
49	A	291	291	3.33	0.09	0.70	0.82
50	A	203	203	2.87	0.06	0.46	0.63
51	A	151	151	2.99	0.04	0.64	0.78

Unscaled Zero Point Vibrational Energy (zpe) 41165.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 41165.7 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 CBS-Q

A	B	C
0.11149	0.10051	0.06094

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

Geometric Data calculated at CBS-Q

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.747	-1.204	-0.477
C2	-1.685	-0.263	-0.043
C3	-1.100	1.084	0.404
C4	0.148	1.525	-0.375
C5	1.444	0.875	0.133
C6	1.565	-0.635	-0.105
C7	0.359	-1.455	0.345
H8	-2.339	-0.112	-0.896
H9	-2.293	-0.684	0.762
H10	-1.888	1.829	0.299
H11	-0.858	1.058	1.467
H12	0.017	1.324	-1.438
H13	0.254	2.605	-0.275
H14	2.295	1.366	-0.338
H15	1.532	1.079	1.202
H16	1.706	-0.829	-1.167
H17	2.456	-1.005	0.405
H18	0.119	-1.271	1.393
H19	0.583	-2.514	0.248

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.3980	2.4773	2.8748	3.0820	2.4103	1.4005	1.9753	2.0480	3.3322	2.9847	2.8105	3.9439	3.9857	3.6365	2.5755	3.3280	2.0619	2.0027
C2	1.3980		1.5354	2.5831	3.3349	3.2721	2.3979	1.0857	1.0923	2.1294	2.1698	2.7137	3.4702	4.3116	3.7013	3.6170	4.2306	2.5163	3.2089
C3	2.4773	1.5354		1.5363	2.5670	3.2115	2.9290	2.1579	2.1625	1.0897	1.0899	2.1677	2.1466	3.4869	2.7500	3.7415	4.1237	2.8300	3.9754
C4	2.8748	2.5831	1.5363		1.5364	2.5974	3.0736	3.0228	3.4833	2.1664	2.1503	1.0896	1.0892	2.1534	2.1451	2.9319	3.5121	3.3090	4.1106
C5	3.0820	3.3349	2.5670	1.5364		1.5333	2.5794	4.0428	4.0978	3.4701	2.6671	2.1692	2.1388	1.0897	1.0916	2.1594	2.1521	2.8201	3.4991
C6	2.4103	3.2721	3.2115	2.5974	1.5333		1.5262	4.0172	3.9542	4.2609	3.3475	2.8300	3.4989	2.1430	2.1548	1.0892	1.0908	2.1773	2.1498
C7	1.4005	2.3979	2.9290	3.0736	2.5794	1.5262		3.2590	2.7931	3.9795	3.0095	3.3191	4.1085	3.4895	2.9207	2.1190	2.1453	1.0916	1.0868
H8	1.9753	1.0857	2.1579	3.0228	4.0428	4.0172	3.2590		1.7548	2.3234	3.0241	2.8114	3.8066	4.8962	4.5608	4.1161	5.0473	3.5530	3.9517
H9	2.0480	1.0923	2.1625	3.4833	4.0978	3.9542	2.7931	1.7548		2.5870	2.3642	3.7691	4.2870	5.1444	4.2342	4.4417	4.7726	2.5609	3.4474
H10	3.3322	2.1294	1.0897	2.1664	3.4701	4.2609	3.9795	2.3234	2.5870		1.7376	2.6270	2.3496	4.2569	3.6160	4.7040	5.1874	3.8516	4.9972
H11	2.9847	2.1698	1.0899	2.1503	2.6671	3.3475	3.0095	3.0241	2.3642	1.7376		3.0453	2.5814	3.6464	2.4048	4.1316	4.0453	2.5267	4.0403
H12	2.8105	2.7137	2.1677	1.0896	2.1692	2.8300	3.3191	2.8114	3.7691	2.6270	3.0453		1.7464	2.5304	3.0534	2.7493	3.8424	3.8418	4.2300
H13	3.9439	3.4702	2.1466	1.0892	2.1388	3.4989	4.1085	3.8066	4.2870	2.3496	2.5814	1.7464		2.3885	2.4787	3.8334	4.2825	4.2220	5.1564
H14	3.9857	4.3116	3.4869	2.1534	1.0897	2.1430	3.4895	4.8962	5.1444	4.2569	3.6464	2.5304	2.3885		1.7425	2.4199	2.4900	3.8330	4.2820
H15	3.6365	3.7013	2.7500	2.1451	1.0916	2.1548	2.9207	4.5608	4.2342	3.6160	2.4048	3.0534	2.4787	1.7425		3.0464	2.4143	2.7487	3.8365
H16	2.5755	3.6170	3.7415	2.9319	2.1594	1.0892	2.1190	4.1161	4.4417	4.7040	4.1316	2.7493	3.8334	2.4199	3.0464		1.7506	3.0445	2.4702
H17	3.3280	4.2306	4.1237	3.5121	2.1521	1.0908	2.1453	5.0473	4.7726	5.1874	4.0453	3.8424	4.2825	2.4900	2.4143	1.7506		2.5514	2.4103
H18	2.0619	2.5163	2.8300	3.3090	2.8201	2.1773	1.0916	3.5530	2.5609	3.8516	2.5267	3.8418	4.2220	3.8330	2.7487	3.0445	2.5514		1.7530
H19	2.0027	3.2089	3.9754	4.1106	3.4991	2.1498	1.0868	3.9517	3.4474	4.9972	4.0403	4.2300	5.1564	4.2820	3.8365	2.4702	2.4103	1.7530

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.161	O1	C2	H8	104.665
O1	C2	H9	110.043	O1	C7	C6	110.808
O1	C7	H18	111.058	O1	C7	H19	106.571
C2	O1	C7	117.931	C2	C3	C4	114.477
C2	C3	H10	107.200	C2	C3	H11	110.328
C3	C2	H8	109.640	C3	C2	H9	109.613
C3	C4	C5	113.318	C3	C4	H12	110.114
C3	C4	H13	108.490	C4	C3	H10	110.004
C4	C3	H11	108.739	C4	C5	C6	115.593
C4	C5	H14	108.985	C4	C5	H15	108.230
C5	C4	H12	110.224	C5	C4	H13	107.880
C5	C6	C7	114.937	C5	C6	H16	109.697
C5	C6	H17	109.035	C6	C5	H14	108.386
C6	C5	H15	109.194	C6	C7	H18	111.476
C6	C7	H19	109.565	C7	C6	H16	107.042
C7	C6	H17	108.983	H8	C2	H9	107.357
H10	C3	H11	105.731	H12	C4	H13	106.549
H14	C5	H15	106.037	H16	C6	H17	106.837
H18	C7	H19	107.167

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)