CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-310.256233
Energy at 298.15K
HF Energy	-309.102804
Nuclear repulsion energy	336.203343

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	2980	59.47
2	A	3135	2969	60.84
3	A	3131	2965	3.79
4	A	3124	2959	47.93
5	A	3118	2953	18.16
6	A	3111	2947	31.49
7	A	3079	2916	20.18
8	A	3074	2912	32.42
9	A	3070	2908	34.40
10	A	3059	2897	22.58
11	A	3050	2889	39.12
12	A	3032	2872	73.50
13	A	1556	1474	10.31
14	A	1544	1462	3.57
15	A	1536	1454	7.34
16	A	1531	1450	6.26
17	A	1527	1446	5.93
18	A	1511	1431	4.71
19	A	1442	1366	2.79
20	A	1427	1351	4.92
21	A	1425	1350	4.22
22	A	1415	1340	4.01
23	A	1405	1331	0.28
24	A	1381	1308	0.62
25	A	1354	1282	2.78
26	A	1343	1272	11.07
27	A	1312	1243	3.40
28	A	1298	1229	18.38
29	A	1266	1199	2.43
30	A	1230	1165	7.06
31	A	1203	1139	84.94
32	A	1160	1099	18.90
33	A	1149	1088	6.30
34	A	1075	1018	7.76
35	A	1055	999	7.15
36	A	1045	989	13.92
37	A	1006	952	8.98
38	A	925	876	3.74
39	A	921	872	0.50
40	A	881	834	2.17
41	A	848	803	4.07
42	A	829	785	7.28
43	A	777	736	1.11
44	A	570	540	6.11
45	A	516	489	2.58
46	A	427	405	1.84
47	A	365	346	0.70
48	A	324	307	0.10
49	A	269	255	2.56
50	A	198	187	2.63
51	A	160	151	2.17

Unscaled Zero Point Vibrational Energy (zpe) 39165.9 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 37094.0 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 MP2=FULL/6-311G*

A	B	C
0.11232	0.10104	0.06131

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.769	-1.183	-0.514
C2	-1.691	-0.226	-0.027
C3	-1.063	1.099	0.418
C4	0.174	1.500	-0.392
C5	1.460	0.847	0.124
C6	1.552	-0.664	-0.088
C7	0.323	-1.444	0.355
H8	-2.368	-0.051	-0.867
H9	-2.284	-0.654	0.796
H10	-1.836	1.872	0.339
H11	-0.790	1.058	1.478
H12	0.026	1.259	-1.451
H13	0.298	2.587	-0.331
H14	2.324	1.319	-0.357
H15	1.550	1.069	1.196
H16	1.697	-0.880	-1.152
H17	2.435	-1.051	0.438
H18	0.058	-1.222	1.398
H19	0.521	-2.518	0.288

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4157	2.4822	2.8468	3.0815	2.4170	1.4196	1.9899	2.0715	3.3462	2.9986	2.7339	3.9224	3.9815	3.6575	2.5653	3.3450	2.0840	2.0230
C2	1.4157		1.5316	2.5670	3.3317	3.2734	2.3843	1.0929	1.1007	2.1338	2.1736	2.6799	3.4581	4.3144	3.6983	3.6293	4.2331	2.4663	3.2016
C3	2.4822	1.5316		1.5317	2.5521	3.1938	2.8964	2.1623	2.1690	1.0962	1.0958	2.1687	2.1509	3.4811	2.7268	3.7408	4.1056	2.7576	3.9508
C4	2.8468	2.5670	1.5317		1.5321	2.5836	3.0410	3.0152	3.4771	2.1708	2.1495	1.0957	1.0956	2.1577	2.1451	2.9259	3.5085	3.2604	4.0904
C5	3.0815	3.3317	2.5521	1.5321		1.5278	2.5677	4.0543	4.0885	3.4584	2.6337	2.1689	2.1415	1.0962	1.0981	2.1598	2.1566	2.8051	3.4971
C6	2.4170	3.2734	3.1938	2.5836	1.5278		1.5221	4.0433	3.9366	4.2535	3.3013	2.8076	3.4927	2.1446	2.1562	1.0956	1.0976	2.1802	2.1550
C7	1.4196	2.3843	2.8964	3.0410	2.5677	1.5221		3.2664	2.7591	3.9566	2.9594	3.2639	4.0889	3.4852	2.9207	2.1159	2.1498	1.0991	1.0945
H8	1.9899	1.0929	2.1623	3.0152	4.0543	4.0433	3.2664		1.7711	2.3312	3.0367	2.7909	3.7885	4.9138	4.5674	4.1577	5.0758	3.5194	3.9707
H9	2.0715	1.1007	2.1690	3.4771	4.0885	3.9366	2.7591	1.7711		2.6051	2.3722	3.7475	4.2937	5.1430	4.2224	4.4375	4.7487	2.4837	3.4063
H10	3.3462	2.1338	1.0962	2.1708	3.4584	4.2535	3.9566	2.3312	2.6051		1.7482	2.6546	2.3482	4.2537	3.5844	4.7196	5.1763	3.7792	4.9831
H11	2.9986	2.1736	1.0958	2.1495	2.6337	3.3013	2.9594	3.0367	2.3722	1.7482		3.0469	2.6061	3.6233	2.3568	4.1052	3.9907	2.4339	3.9902
H12	2.7339	2.6799	2.1687	1.0957	2.1689	2.8076	3.2639	2.7909	3.7475	2.6546	3.0469		1.7582	2.5447	3.0596	2.7301	3.8344	3.7781	4.1877
H13	3.9224	3.4581	2.1509	1.0956	2.1415	3.4927	4.0889	3.7885	4.2937	2.3482	2.6061	1.7582		2.3899	2.4905	3.8274	4.2888	4.1901	5.1474
H14	3.9815	4.3144	3.4811	2.1577	1.0962	2.1446	3.4852	4.9138	5.1430	4.2537	3.6233	2.5447	2.3899		1.7528	2.4206	2.5028	3.8309	4.2886
H15	3.6575	3.6983	2.7268	2.1451	1.0981	2.1562	2.9207	4.5674	4.2224	3.5844	2.3568	3.0596	2.4905	1.7528		3.0546	2.4192	2.7422	3.8408
H16	2.5653	3.6293	3.7408	2.9259	2.1598	1.0956	2.1159	4.1577	4.4375	4.7196	4.1052	2.7301	3.8274	2.4206	3.0546		1.7610	3.0507	2.4782
H17	3.3450	4.2331	4.1056	3.5085	2.1566	1.0976	2.1498	5.0758	4.7487	5.1763	3.9907	3.8344	4.2888	2.5028	2.4192	1.7610		2.5692	2.4156
H18	2.0840	2.4663	2.7576	3.2604	2.8051	2.1802	1.0991	3.5194	2.4837	3.7792	2.4339	3.7781	4.1901	3.8309	2.7422	3.0507	2.5692		1.7679
H19	2.0230	3.2016	3.9508	4.0904	3.4971	2.1550	1.0945	3.9707	3.4063	4.9831	3.9902	4.1877	5.1474	4.2886	3.8408	2.4782	2.4156	1.7679

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.687	O1	C2	H8	104.241
O1	C2	H9	110.182	O1	C7	C6	110.446
O1	C7	H18	111.023	O1	C7	H19	106.438
C2	O1	C7	114.478	C2	C3	C4	113.853
C2	C3	H10	107.422	C2	C3	H11	110.543
C3	C2	H8	109.825	C3	C2	H9	109.887
C3	C4	C5	112.818	C3	C4	H12	110.154
C3	C4	H13	108.774	C4	C3	H10	110.287
C4	C3	H11	108.648	C4	C5	C6	115.204
C4	C5	H14	109.239	C4	C5	H15	108.155
C5	C4	H12	110.148	C5	C4	H13	108.018
C5	C6	C7	114.680	C5	C6	H16	109.728
C5	C6	H17	109.361	C6	C5	H14	108.515
C6	C5	H15	109.305	C6	C7	H18	111.535
C6	C7	H19	109.815	C7	C6	H16	106.722
C7	C6	H17	109.225	H8	C2	H9	107.678
H10	C3	H11	105.784	H12	C4	H13	106.710
H14	C5	H15	106.037	H16	C6	H17	106.817
H18	C7	H19	107.404

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2=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: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)