CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-310.424815
Energy at 298.15K
HF Energy	-309.151869
Nuclear repulsion energy	336.833352

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 MP2/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	2977	55.40
2	A	3127	2969	46.45
3	A	3124	2966	7.61
4	A	3117	2959	48.01
5	A	3113	2956	10.40
6	A	3109	2952	31.42
7	A	3072	2917	18.79
8	A	3071	2916	28.22
9	A	3066	2911	22.47
10	A	3054	2900	21.85
11	A	3041	2888	35.40
12	A	3028	2875	69.11
13	A	1523	1446	5.49
14	A	1515	1439	3.62
15	A	1501	1425	5.93
16	A	1496	1420	5.89
17	A	1490	1415	4.33
18	A	1478	1404	2.87
19	A	1422	1350	3.40
20	A	1406	1335	8.19
21	A	1400	1330	2.74
22	A	1392	1321	1.33
23	A	1383	1313	0.23
24	A	1364	1295	0.14
25	A	1334	1267	3.50
26	A	1324	1257	10.43
27	A	1295	1230	4.05
28	A	1277	1213	18.40
29	A	1248	1185	2.24
30	A	1209	1148	8.48
31	A	1188	1128	86.21
32	A	1144	1087	13.70
33	A	1136	1079	7.14
34	A	1064	1011	7.70
35	A	1040	988	5.44
36	A	1034	981	13.74
37	A	995	945	8.85
38	A	916	870	2.85
39	A	913	867	0.77
40	A	873	828	1.91
41	A	838	796	3.78
42	A	824	782	6.31
43	A	771	732	0.95
44	A	565	537	5.50
45	A	503	478	2.10
46	A	419	398	1.52
47	A	356	338	0.62
48	A	322	305	0.10
49	A	267	254	2.11
50	A	195	185	2.09
51	A	154	146	2.41

Unscaled Zero Point Vibrational Energy (zpe) 38815.4 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 36855.2 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 MP2/cc-pVTZ

A	B	C
0.11275	0.10134	0.06153

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.791	-1.180	-0.507
C2	-1.694	-0.196	-0.034
C3	-1.039	1.107	0.423
C4	0.195	1.497	-0.392
C5	1.470	0.826	0.123
C6	1.539	-0.682	-0.095
C7	0.304	-1.443	0.358
H8	-2.349	0.001	-0.882
H9	-2.309	-0.604	0.776
H10	-1.800	1.887	0.362
H11	-0.755	1.042	1.475
H12	0.040	1.255	-1.446
H13	0.331	2.578	-0.331
H14	2.339	1.287	-0.351
H15	1.554	1.039	1.192
H16	1.669	-0.896	-1.157
H17	2.413	-1.083	0.423
H18	0.047	-1.209	1.397
H19	0.493	-2.516	0.301

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4163	2.4804	2.8549	3.0868	2.4171	1.4197	1.9905	2.0690	3.3432	2.9772	2.7384	3.9253	3.9875	3.6476	2.5600	3.3375	2.0805	2.0211
C2	1.4163		1.5279	2.5616	3.3280	3.2690	2.3875	1.0892	1.0964	2.1229	2.1663	2.6650	3.4469	4.3078	3.6844	3.6137	4.2264	2.4715	3.2054
C3	2.4804	1.5279		1.5294	2.5419	3.1795	2.8827	2.1544	2.1597	1.0916	1.0919	2.1628	2.1469	3.4695	2.7050	3.7205	4.0880	2.7374	3.9348
C4	2.8549	2.5616	1.5294		1.5297	2.5771	3.0371	2.9917	3.4712	2.1683	2.1436	1.0923	1.0909	2.1542	2.1368	2.9136	3.4990	3.2481	4.0835
C5	3.0868	3.3280	2.5419	1.5297		1.5251	2.5626	4.0337	4.0926	3.4457	2.6121	2.1649	2.1378	1.0915	1.0940	2.1554	2.1507	2.7915	3.4865
C6	2.4171	3.2690	3.1795	2.5771	1.5251		1.5201	4.0245	3.9454	4.2371	3.2703	2.7965	3.4841	2.1404	2.1492	1.0917	1.0929	2.1748	2.1482
C7	1.4197	2.3875	2.8827	3.0371	2.5626	1.5201		3.2651	2.7756	3.9392	2.9232	3.2567	4.0802	3.4785	2.9020	2.1121	2.1412	1.0955	1.0903
H8	1.9905	1.0892	2.1544	2.9917	4.0337	4.0245	3.2651		1.7656	2.3253	3.0301	2.7562	3.7585	4.8894	4.5398	4.1260	5.0552	3.5216	3.9758
H9	2.0690	1.0964	2.1597	3.4712	4.0926	3.9454	2.7756	1.7656		2.5758	2.3694	3.7295	4.2801	5.1423	4.2179	4.4324	4.7594	2.5106	3.4246
H10	3.3432	2.1229	1.0916	2.1683	3.4457	4.2371	3.9392	2.3253	2.5758		1.7447	2.6562	2.3451	4.2422	3.5572	4.7002	5.1551	3.7510	4.9642
H11	2.9772	2.1663	1.0919	2.1436	2.6121	3.2703	2.9232	3.0301	2.3694	1.7447		3.0344	2.6073	3.6001	2.3254	4.0696	3.9571	2.3912	3.9487
H12	2.7384	2.6650	2.1628	1.0923	2.1649	2.7965	3.2567	2.7562	3.7295	2.6562	3.0344		1.7545	2.5460	3.0490	2.7138	3.8196	3.7625	4.1803
H13	3.9253	3.4469	2.1469	1.0909	2.1378	3.4841	4.0802	3.7585	4.2801	2.3451	2.6073	1.7545		2.3868	2.4864	3.8139	4.2786	4.1726	5.1354
H14	3.9875	4.3078	3.4695	2.1542	1.0915	2.1404	3.4785	4.8894	5.1423	4.2422	3.6001	2.5460	2.3868		1.7490	2.4221	2.4942	3.8129	4.2772
H15	3.6476	3.6844	2.7050	2.1368	1.0940	2.1492	2.9020	4.5398	4.2179	3.5572	2.3254	3.0490	2.4864	1.7490		3.0466	2.4156	2.7143	3.8155
H16	2.5600	3.6137	3.7205	2.9136	2.1554	1.0917	2.1121	4.1260	4.4324	4.7002	4.0696	2.7138	3.8139	2.4221	3.0466		1.7567	3.0422	2.4766
H17	3.3375	4.2264	4.0880	3.4990	2.1507	1.0929	2.1412	5.0552	4.7594	5.1551	3.9571	3.8196	4.2786	2.4942	2.4156	1.7567		2.5621	2.3994
H18	2.0805	2.4715	2.7374	3.2481	2.7915	2.1748	1.0955	3.5216	2.5106	3.7510	2.3912	3.7625	4.1726	3.8129	2.7143	3.0422	2.5621		1.7627
H19	2.0211	3.2054	3.9348	4.0835	3.4865	2.1482	1.0903	3.9758	3.4246	4.9642	3.9487	4.1803	5.1354	4.2772	3.8155	2.4766	2.3994	1.7627

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.752	O1	C2	H8	104.450
O1	C2	H9	110.213	O1	C7	C6	110.566
O1	C7	H18	110.957	O1	C7	H19	106.526
C2	O1	C7	114.676	C2	C3	C4	113.831
C2	C3	H10	107.096	C2	C3	H11	110.459
C3	C2	H8	109.673	C3	C2	H9	109.671
C3	C4	C5	112.393	C3	C4	H12	110.052
C3	C4	H13	108.886	C4	C3	H10	110.525
C4	C3	H11	108.573	C4	C5	C6	115.053
C4	C5	H14	109.399	C4	C5	H15	107.906
C5	C4	H12	110.201	C5	C4	H13	108.167
C5	C6	C7	114.600	C5	C6	H16	109.801
C5	C6	H17	109.367	C6	C5	H14	108.640
C6	C5	H15	109.178	C6	C7	H18	111.462
C6	C7	H19	109.663	C7	C6	H16	106.779
C7	C6	H17	108.960	H8	C2	H9	107.766
H10	C3	H11	106.079	H12	C4	H13	106.967
H14	C5	H15	106.311	H16	C6	H17	107.049
H18	C7	H19	107.491

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2/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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All results from a given calculation for C6H12O (Oxepane)

using model chemistry: MP2/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)