CCCBDB calculation results Page

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

Energy calculated at CCSD/6-311G*

	hartrees
Energy at 0K	-310.195653
Energy at 298.15K
HF Energy	-309.102448
Nuclear repulsion energy	335.054666

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 CCSD/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3101	2957	67.87
2	A	3088	2944	80.59
3	A	3084	2940	11.42
4	A	3079	2936	54.88
5	A	3070	2927	24.03
6	A	3064	2922	39.47
7	A	3042	2900	21.20
8	A	3036	2895	34.82
9	A	3033	2892	36.43
10	A	3019	2879	20.95
11	A	3017	2876	34.11
12	A	2997	2858	68.68
13	A	1554	1482	8.13
14	A	1541	1469	3.10
15	A	1534	1463	6.06
16	A	1530	1459	5.12
17	A	1525	1454	4.98
18	A	1510	1440	3.68
19	A	1447	1380	4.08
20	A	1431	1364	9.75
21	A	1430	1364	0.43
22	A	1421	1355	5.42
23	A	1411	1345	0.28
24	A	1384	1320	0.48
25	A	1354	1291	3.36
26	A	1340	1278	15.14
27	A	1312	1251	4.20
28	A	1298	1237	21.07
29	A	1267	1208	2.39
30	A	1232	1174	7.37
31	A	1211	1155	86.31
32	A	1162	1108	16.12
33	A	1143	1090	3.57
34	A	1069	1019	6.08
35	A	1052	1004	9.26
36	A	1045	996	11.18
37	A	1007	960	8.34
38	A	922	879	3.91
39	A	918	876	0.13
40	A	877	836	2.77
41	A	847	808	3.71
42	A	825	787	6.06
43	A	773	737	1.02
44	A	572	546	6.27
45	A	514	490	2.42
46	A	425	405	1.90
47	A	364	347	0.67
48	A	323	308	0.08
49	A	272	259	2.82
50	A	196	186	2.78
51	A	154	147	2.10

Unscaled Zero Point Vibrational Energy (zpe) 38909.5 cm^-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 37100.2 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 CCSD/6-311G*

A	B	C
0.11135	0.10046	0.06075

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

Geometric Data calculated at CCSD/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.772	-1.188	-0.510
C2	-1.695	-0.230	-0.027
C3	-1.071	1.105	0.413
C4	0.176	1.511	-0.389
C5	1.465	0.850	0.127
C6	1.557	-0.666	-0.090
C7	0.325	-1.452	0.352
H8	-2.376	-0.062	-0.869
H9	-2.288	-0.656	0.800
H10	-1.848	1.877	0.321
H11	-0.808	1.072	1.480
H12	0.032	1.281	-1.454
H13	0.301	2.600	-0.316
H14	2.331	1.324	-0.355
H15	1.557	1.070	1.202
H16	1.705	-0.879	-1.158
H17	2.442	-1.054	0.437
H18	0.062	-1.238	1.401
H19	0.526	-2.529	0.279

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4155	2.4897	2.8632	3.0921	2.4238	1.4193	1.9928	2.0733	3.3531	3.0116	2.7637	3.9421	3.9959	3.6679	2.5790	3.3531	2.0853	2.0253
C2	1.4155		1.5375	2.5811	3.3427	3.2821	2.3909	1.0960	1.1035	2.1409	2.1801	2.7028	3.4753	4.3285	3.7117	3.6417	4.2438	2.4787	3.2107
C3	2.4897	1.5375		1.5372	2.5647	3.2088	2.9139	2.1695	2.1751	1.0993	1.0993	2.1759	2.1566	3.4950	2.7447	3.7565	4.1237	2.7841	3.9711
C4	2.8632	2.5811	1.5372		1.5376	2.5953	3.0581	3.0360	3.4901	2.1760	2.1568	1.0989	1.0987	2.1638	2.1527	2.9398	3.5211	3.2823	4.1093
C5	3.0921	3.3427	2.5647	1.5376		1.5337	2.5789	4.0713	4.0992	3.4740	2.6542	2.1765	2.1479	1.0992	1.1014	2.1672	2.1627	2.8194	3.5098
C6	2.4238	3.2821	3.2088	2.5953	1.5337		1.5277	4.0552	3.9470	4.2699	3.3285	2.8246	3.5063	2.1517	2.1634	1.0989	1.1006	2.1872	2.1612
C7	1.4193	2.3909	2.9139	3.0581	2.5789	1.5277		3.2738	2.7677	3.9757	2.9882	3.2895	4.1072	3.4982	2.9331	2.1245	2.1561	1.1020	1.0973
H8	1.9928	1.0960	2.1695	3.0360	4.0713	4.0552	3.2738		1.7742	2.3352	3.0433	2.8193	3.8158	4.9343	4.5871	4.1725	5.0897	3.5330	3.9777
H9	2.0733	1.1035	2.1751	3.4901	4.0992	3.9470	2.7677	1.7742		2.6152	2.3747	3.7711	4.3073	5.1570	4.2337	4.4530	4.7604	2.4947	3.4197
H10	3.3531	2.1409	1.0993	2.1760	3.4740	4.2699	3.9757	2.3352	2.6152		1.7527	2.6537	2.3557	4.2698	3.6091	4.7339	5.1973	3.8107	5.0045
H11	3.0116	2.1801	1.0993	2.1568	2.6542	3.3285	2.9882	3.0433	2.3747	1.7527		3.0588	2.6055	3.6448	2.3815	4.1328	4.0214	2.4705	4.0235
H12	2.7637	2.7028	2.1759	1.0989	2.1765	2.8246	3.2895	2.8193	3.7711	2.6537	3.0588		1.7622	2.5486	3.0700	2.7487	3.8522	3.8078	4.2146
H13	3.9421	3.4753	2.1566	1.0987	2.1479	3.5063	4.1072	3.8158	4.3073	2.3557	2.6055	1.7622		2.3980	2.4950	3.8450	4.3018	4.2116	5.1679
H14	3.9959	4.3285	3.4950	2.1638	1.0992	2.1517	3.4982	4.9343	5.1570	4.2698	3.6448	2.5486	2.3980		1.7573	2.4273	2.5097	3.8466	4.3021
H15	3.6679	3.7117	2.7447	2.1527	1.1014	2.1634	2.9331	4.5871	4.2337	3.6091	2.3815	3.0700	2.4950	1.7573		3.0639	2.4247	2.7568	3.8554
H16	2.5790	3.6417	3.7565	2.9398	2.1672	1.0989	2.1245	4.1725	4.4530	4.7339	4.1328	2.7487	3.8450	2.4273	3.0639		1.7654	3.0614	2.4850
H17	3.3531	4.2438	4.1237	3.5211	2.1627	1.1006	2.1561	5.0897	4.7604	5.1973	4.0214	3.8522	4.3018	2.5097	2.4247	1.7654		2.5735	2.4229
H18	2.0853	2.4787	2.7841	3.2823	2.8194	2.1872	1.1020	3.5330	2.4947	3.8107	2.4705	3.8078	4.2116	3.8466	2.7568	3.0614	2.5735		1.7714
H19	2.0253	3.2107	3.9711	4.1093	3.5098	2.1612	1.0973	3.9777	3.4197	5.0045	4.0235	4.2146	5.1679	4.3021	3.8554	2.4850	2.4229	1.7714

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.873	O1	C2	H8	104.301
O1	C2	H9	110.169	O1	C7	C6	110.608
O1	C7	H18	110.978	O1	C7	H19	106.479
C2	O1	C7	115.003	C2	C3	C4	114.165
C2	C3	H10	107.400	C2	C3	H11	110.439
C3	C2	H8	109.801	C3	C2	H9	109.801
C3	C4	C5	113.047	C3	C4	H12	110.146
C3	C4	H13	108.657	C4	C3	H10	110.139
C4	C3	H11	108.640	C4	C5	C6	115.350
C4	C5	H14	109.161	C4	C5	H15	108.185
C5	C4	H12	110.170	C5	C4	H13	107.963
C5	C6	C7	114.788	C5	C6	H16	109.712
C5	C6	H17	109.264	C6	C5	H14	108.490
C6	C5	H15	109.269	C6	C7	H18	111.527
C6	C7	H19	109.751	C7	C6	H16	106.830
C7	C6	H17	109.161	H8	C2	H9	107.544
H10	C3	H11	105.724	H12	C4	H13	106.618
H14	C5	H15	105.983	H16	C6	H17	106.770
H18	C7	H19	107.312

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

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

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)