CCCBDB calculation results Page

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

Energy calculated at CID/6-311G*

	hartrees
Energy at 0K	-309.960384
Energy at 298.15K
HF Energy	-309.104340
Nuclear repulsion energy	337.186359

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 CID/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3219	2991	73.19
2	A	3206	2978	72.94
3	A	3200	2973	58.34
4	A	3194	2967	45.04
5	A	3185	2959	24.33
6	A	3179	2953	45.49
7	A	3157	2933	28.21
8	A	3150	2927	38.12
9	A	3147	2924	38.43
10	A	3133	2911	24.60
11	A	3133	2910	32.03
12	A	3117	2896	68.76
13	A	1614	1499	6.43
14	A	1601	1488	2.76
15	A	1592	1479	7.08
16	A	1586	1474	5.54
17	A	1581	1469	5.32
18	A	1566	1455	3.31
19	A	1514	1407	6.16
20	A	1495	1389	12.97
21	A	1491	1386	0.31
22	A	1484	1378	5.81
23	A	1472	1367	0.26
24	A	1444	1341	0.13
25	A	1411	1311	5.93
26	A	1398	1299	24.72
27	A	1368	1271	7.19
28	A	1352	1256	24.83
29	A	1319	1225	2.93
30	A	1283	1192	16.06
31	A	1272	1182	94.14
32	A	1211	1125	13.06
33	A	1180	1096	3.46
34	A	1106	1028	4.77
35	A	1094	1017	14.92
36	A	1086	1009	8.45
37	A	1048	974	8.08
38	A	959	891	2.98
39	A	954	887	1.35
40	A	910	845	3.87
41	A	882	819	3.77
42	A	858	797	6.04
43	A	801	744	1.06
44	A	595	553	7.04
45	A	532	494	2.48
46	A	437	406	1.99
47	A	372	346	0.74
48	A	335	312	0.10
49	A	283	263	2.98
50	A	201	187	2.71
51	A	155	144	2.61

Unscaled Zero Point Vibrational Energy (zpe) 40429.4 cm^-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 37563.0 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 CID/6-311G*

A	B	C
0.11252	0.10179	0.06131

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

Geometric Data calculated at CID/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.764	-1.188	-0.492
C2	-1.685	-0.234	-0.036
C3	-1.072	1.094	0.408
C4	0.171	1.509	-0.381
C5	1.453	0.850	0.128
C6	1.550	-0.656	-0.097
C7	0.331	-1.448	0.347
H8	-2.347	-0.068	-0.880
H9	-2.287	-0.651	0.776
H10	-1.846	1.854	0.315
H11	-0.818	1.061	1.467
H12	0.032	1.295	-1.440
H13	0.292	2.588	-0.296
H14	2.311	1.325	-0.347
H15	1.546	1.062	1.195
H16	1.692	-0.861	-1.157
H17	2.431	-1.039	0.419
H18	0.081	-1.246	1.391
H19	0.538	-2.512	0.267

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4013	2.4719	2.8565	3.0749	2.4073	1.4042	1.9773	2.0521	3.3279	2.9825	2.7745	3.9254	3.9741	3.6389	2.5658	3.3261	2.0649	2.0061
C2	1.4013		1.5287	2.5691	3.3240	3.2624	2.3837	1.0860	1.0931	2.1240	2.1648	2.6939	3.4552	4.3003	3.6918	3.6127	4.2184	2.4856	3.1965
C3	2.4719	1.5287		1.5291	2.5522	3.1921	2.9038	2.1532	2.1584	1.0892	1.0894	2.1618	2.1418	3.4734	2.7333	3.7296	4.1014	2.7877	3.9513
C4	2.8565	2.5691	1.5291		1.5294	2.5829	3.0495	3.0126	3.4706	2.1610	2.1432	1.0892	1.0888	2.1485	2.1387	2.9216	3.4993	3.2771	4.0894
C5	3.0749	3.3240	2.5522	1.5294		1.5256	2.5666	4.0377	4.0821	3.4538	2.6451	2.1627	2.1331	1.0892	1.0914	2.1529	2.1473	2.8055	3.4871
C6	2.4073	3.2624	3.1921	2.5829	1.5256		1.5197	4.0184	3.9347	4.2430	3.3164	2.8136	3.4851	2.1370	2.1489	1.0890	1.0905	2.1719	2.1450
C7	1.4042	2.3837	2.9038	3.0495	2.5666	1.5197		3.2532	2.7697	3.9553	2.9777	3.2875	4.0869	3.4771	2.9140	2.1114	2.1407	1.0920	1.0870
H8	1.9773	1.0860	2.1532	3.0126	4.0377	4.0184	3.2532		1.7561	2.3183	3.0201	2.7986	3.7892	4.8912	4.5537	4.1259	5.0462	3.5275	3.9511
H9	2.0521	1.0931	2.1584	3.4706	4.0821	3.9347	2.7697	1.7561		2.5857	2.3597	3.7515	4.2770	5.1290	4.2192	4.4283	4.7476	2.5183	3.4204
H10	3.3279	2.1240	1.0892	2.1610	3.4538	4.2430	3.9553	2.3183	2.5857		1.7360	2.6303	2.3413	4.2423	3.5925	4.6966	5.1652	3.8059	4.9748
H11	2.9825	2.1648	1.0894	2.1432	2.6451	3.3164	2.9777	3.0201	2.3597	1.7360		3.0376	2.5834	3.6262	2.3795	4.1083	4.0084	2.4771	4.0053
H12	2.7745	2.6939	2.1618	1.0892	2.1627	2.8136	3.2875	2.7986	3.7515	2.6303	3.0376		1.7451	2.5279	3.0475	2.7364	3.8292	3.8046	4.2027
H13	3.9254	3.4552	2.1418	1.0888	2.1331	3.4851	4.0869	3.7892	4.2770	2.3413	2.5834	1.7451		2.3820	2.4750	3.8206	4.2716	4.1943	5.1367
H14	3.9741	4.3003	3.4734	2.1485	1.0892	2.1370	3.4771	4.8912	5.1290	4.2423	3.6262	2.5279	2.3820		1.7408	2.4122	2.4883	3.8212	4.2712
H15	3.6389	3.6918	2.7333	2.1387	1.0914	2.1489	2.9140	4.5537	4.2192	3.5925	2.3795	3.0475	2.4750	1.7408		3.0409	2.4085	2.7403	3.8273
H16	2.5658	3.6127	3.7296	2.9216	2.1529	1.0890	2.1114	4.1259	4.4283	4.6966	4.1083	2.7364	3.8206	2.4122	3.0409		1.7491	3.0385	2.4664
H17	3.3261	4.2184	4.1014	3.4993	2.1473	1.0905	2.1407	5.0462	4.7476	5.1652	4.0084	3.8292	4.2716	2.4883	2.4085	1.7491		2.5514	2.4034
H18	2.0649	2.4856	2.7877	3.2771	2.8055	2.1719	1.0920	3.5275	2.5183	3.8059	2.4771	3.8046	4.1943	3.8212	2.7403	3.0385	2.5514		1.7534
H19	2.0061	3.1965	3.9513	4.0894	3.4871	2.1450	1.0870	3.9511	3.4204	4.9748	4.0053	4.2027	5.1367	4.2712	3.8273	2.4664	2.4034	1.7534

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.984	O1	C2	H8	104.593
O1	C2	H9	110.098	O1	C7	C6	110.779
O1	C7	H18	111.011	O1	C7	H19	106.585
C2	O1	C7	116.353	C2	C3	C4	114.318
C2	C3	H10	107.261	C2	C3	H11	110.432
C3	C2	H8	109.714	C3	C2	H9	109.703
C3	C4	C5	113.120	C3	C4	H12	110.172
C3	C4	H13	108.629	C4	C3	H10	110.112
C4	C3	H11	108.706	C4	C5	C6	115.441
C4	C5	H14	109.107	C4	C5	H15	108.218
C5	C4	H12	110.226	C5	C4	H13	107.938
C5	C6	C7	114.873	C5	C6	H16	109.725
C5	C6	H17	109.192	C6	C5	H14	108.464
C6	C5	H15	109.265	C6	C7	H18	111.482
C6	C7	H19	109.630	C7	C6	H16	106.906
C7	C6	H17	109.089	H8	C2	H9	107.393
H10	C3	H11	105.658	H12	C4	H13	106.500
H14	C5	H15	105.931	H16	C6	H17	106.735
H18	C7	H19	107.160

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: CID/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: CID/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)