CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-56.502464
Energy at 298.15K
HF Energy	-55.593338
Nuclear repulsion energy	186.112324

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3001	129.72
2	A	3157	2997	26.59
3	A	3153	2994	10.46
4	A	3140	2981	36.59
5	A	3137	2978	22.58
6	A	3132	2974	29.14
7	A	3088	2932	27.56
8	A	3081	2925	48.11
9	A	3079	2923	67.21
10	A	3068	2913	26.97
11	A	3064	2909	39.77
12	A	3048	2894	77.77
13	A	1545	1467	8.00
14	A	1531	1453	1.46
15	A	1523	1446	5.52
16	A	1518	1441	4.73
17	A	1513	1437	5.29
18	A	1497	1422	3.87
19	A	1436	1364	7.68
20	A	1427	1355	0.43
21	A	1426	1354	5.55
22	A	1415	1343	8.62
23	A	1400	1329	0.51
24	A	1369	1300	0.62
25	A	1337	1270	2.97
26	A	1330	1263	7.19
27	A	1304	1238	1.62
28	A	1282	1217	19.67
29	A	1256	1193	2.47
30	A	1221	1159	4.28
31	A	1188	1128	75.48
32	A	1151	1093	15.61
33	A	1140	1083	16.85
34	A	1069	1015	8.53
35	A	1046	993	8.67
36	A	1033	980	14.96
37	A	996	946	9.94
38	A	913	867	3.38
39	A	910	864	1.06
40	A	871	827	2.64
41	A	836	794	4.26
42	A	821	780	8.42
43	A	768	729	1.24
44	A	564	535	5.37
45	A	504	479	2.42
46	A	417	396	1.89
47	A	359	341	0.68
48	A	319	302	0.16
49	A	266	252	2.81
50	A	194	184	2.30
51	A	155	148	3.47

Unscaled Zero Point Vibrational Energy (zpe) 39078.8 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 37101.4 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/CEP-31G*

A	B	C
0.10972	0.09865	0.05991

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.815	-1.188	-0.515
C2	-1.718	-0.180	-0.034
C3	-1.039	1.135	0.428
C4	0.216	1.515	-0.397
C5	1.500	0.822	0.125
C6	1.550	-0.707	-0.097
C7	0.290	-1.466	0.367
H8	-2.375	0.021	-0.898
H9	-2.340	-0.591	0.790
H10	-1.802	1.934	0.354
H11	-0.757	1.069	1.495
H12	0.058	1.275	-1.465
H13	0.368	2.609	-0.321
H14	2.382	1.273	-0.370
H15	1.595	1.039	1.207
H16	1.676	-0.925	-1.174
H17	2.431	-1.123	0.433
H18	0.030	-1.230	1.419
H19	0.467	-2.555	0.296

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4364	2.5165	2.8949	3.1317	2.4494	1.4412	2.0104	2.0936	3.3873	3.0231	2.7804	3.9812	4.0373	3.7055	2.5900	3.3825	2.1107	2.0421
C2	1.4364		1.5496	2.5966	3.3740	3.3110	2.4182	1.1039	1.1110	2.1503	2.1956	2.7054	3.4939	4.3627	3.7415	3.6569	4.2807	2.5039	3.2444
C3	2.5165	1.5496		1.5492	2.5762	3.2204	2.9209	2.1871	2.1909	1.1075	1.1058	2.1926	2.1710	3.5154	2.7483	3.7652	4.1400	2.7777	3.9873
C4	2.8949	2.5966	1.5492		1.5500	2.6091	3.0778	3.0324	3.5176	2.1938	2.1744	1.1057	1.1071	2.1795	2.1687	2.9471	3.5432	3.2961	4.1358
C5	3.1317	3.3740	2.5762	1.5500		1.5458	2.5990	4.0872	4.1449	3.4921	2.6526	2.1938	2.1620	1.1075	1.1082	2.1834	2.1779	2.8359	3.5351
C6	2.4494	3.3110	3.2204	2.6091	1.5458		1.5421	4.0718	3.9911	4.2914	3.3191	2.8331	3.5275	2.1658	2.1799	1.1056	1.1090	2.2090	2.1772
C7	1.4412	2.4182	2.9209	3.0778	2.5990	1.5421		3.3038	2.8034	3.9918	2.9659	3.3049	4.1328	3.5246	2.9461	2.1419	2.1694	1.1084	1.1058
H8	2.0104	1.1039	2.1871	3.0324	4.0872	4.0718	3.3038		1.7958	2.3568	3.0730	2.7957	3.8149	4.9475	4.6074	4.1692	5.1168	3.5661	4.0173
H9	2.0936	1.1110	2.1909	3.5176	4.1449	3.9911	2.8034	1.7958		2.6178	2.3992	3.7837	4.3361	5.2070	4.2787	4.4823	4.8137	2.5336	3.4612
H10	3.3873	2.1503	1.1075	2.1938	3.4921	4.2914	3.9918	2.3568	2.6178		1.7724	2.6842	2.3708	4.2972	3.6150	4.7542	5.2223	3.8079	5.0301
H11	3.0231	2.1956	1.1058	2.1744	2.6526	3.3191	2.9659	3.0730	2.3992	1.7724		3.0777	2.6336	3.6574	2.3699	4.1257	4.0130	2.4316	4.0093
H12	2.7804	2.7054	2.1926	1.1057	2.1938	2.8331	3.3049	2.7957	3.7837	2.6842	3.0777		1.7842	2.5688	3.0919	2.7459	3.8708	3.8198	4.2350
H13	3.9812	3.4939	2.1710	1.1071	2.1620	3.5275	4.1328	3.8149	4.3361	2.3708	2.6336	1.7842		2.4167	2.5114	3.8629	4.3303	4.2278	5.2012
H14	4.0373	4.3627	3.5154	2.1795	1.1075	2.1658	3.5246	4.9475	5.2070	4.2972	3.6574	2.5688	2.4167		1.7786	2.4448	2.5279	3.8725	4.3320
H15	3.7055	3.7415	2.7483	2.1687	1.1082	2.1799	2.9461	4.6074	4.2787	3.6150	2.3699	3.0919	2.5114	1.7786		3.0873	2.4440	2.7636	3.8750
H16	2.5900	3.6569	3.7652	2.9471	2.1834	1.1056	2.1419	4.1692	4.4823	4.7542	4.1257	2.7459	3.8629	2.4448	3.0873		1.7862	3.0856	2.5054
H17	3.3825	4.2807	4.1400	3.5432	2.1779	1.1090	2.1694	5.1168	4.8137	5.2223	4.0130	3.8708	4.3303	2.5279	2.4440	1.7862		2.5978	2.4345
H18	2.1107	2.5039	2.7777	3.2961	2.8359	2.2090	1.1084	3.5661	2.5336	3.8079	2.4316	3.8198	4.2278	3.8725	2.7636	3.0856	2.5978		1.7911
H19	2.0421	3.2444	3.9873	4.1358	3.5351	2.1772	1.1058	4.0173	3.4612	5.0301	4.0093	4.2350	5.2012	4.3320	3.8750	2.5054	2.4345	1.7911

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.812	O1	C2	H8	103.860
O1	C2	H9	109.885	O1	C7	C6	110.331
O1	C7	H18	111.090	O1	C7	H19	105.848
C2	O1	C7	114.353	C2	C3	C4	113.844
C2	C3	H10	106.864	C2	C3	H11	110.431
C3	C2	H8	109.882	C3	C2	H9	109.762
C3	C4	C5	112.455	C3	C4	H12	110.230
C3	C4	H13	108.484	C4	C3	H10	110.218
C4	C3	H11	108.814	C4	C5	C6	114.877
C4	C5	H14	109.062	C4	C5	H15	108.198
C5	C4	H12	110.275	C5	C4	H13	107.753
C5	C6	C7	114.636	C5	C6	H16	109.753
C5	C6	H17	109.138	C6	C5	H14	108.290
C6	C5	H15	109.337	C6	C7	H18	111.864
C6	C7	H19	109.513	C7	C6	H16	106.826
C7	C6	H17	108.732	H8	C2	H9	108.340
H10	C3	H11	106.404	H12	C4	H13	107.471
H14	C5	H15	106.781	H16	C6	H17	107.512
H18	C7	H19	107.978

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2/CEP-31G*

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/CEP-31G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)