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	-310.287347
Energy at 298.15K
HF Energy	-309.119020
Nuclear repulsion energy	335.120171

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	3113	3113	71.43
2	A	3101	3101	73.38
3	A	3097	3097	5.09
4	A	3093	3093	63.44
5	A	3085	3085	20.88
6	A	3079	3079	40.66
7	A	3054	3054	19.87
8	A	3049	3049	34.75
9	A	3047	3047	34.23
10	A	3032	3032	21.10
11	A	3029	3029	34.29
12	A	3010	3010	69.11
13	A	1540	1540	4.73
14	A	1529	1529	1.26
15	A	1519	1519	4.79
16	A	1514	1514	4.24
17	A	1509	1509	4.29
18	A	1496	1496	2.09
19	A	1449	1449	5.83
20	A	1433	1433	15.45
21	A	1428	1428	0.15
22	A	1419	1419	3.64
23	A	1408	1408	0.39
24	A	1381	1381	0.02
25	A	1353	1353	4.32
26	A	1336	1336	16.48
27	A	1307	1307	3.60
28	A	1294	1294	19.90
29	A	1263	1263	2.54
30	A	1225	1225	10.06
31	A	1209	1209	85.21
32	A	1160	1160	13.05
33	A	1141	1141	3.25
34	A	1067	1067	5.32
35	A	1050	1050	9.53
36	A	1044	1044	9.05
37	A	1005	1005	8.12
38	A	921	921	3.76
39	A	917	917	0.17
40	A	876	876	2.74
41	A	847	847	3.31
42	A	826	826	5.01
43	A	774	774	0.92
44	A	569	569	6.05
45	A	509	509	2.03
46	A	423	423	1.75
47	A	363	363	0.56
48	A	322	322	0.07
49	A	269	269	2.73
50	A	194	194	2.56
51	A	153	153	2.03

Unscaled Zero Point Vibrational Energy (zpe) 38915.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 38915.0 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 CCSD/6-311G**

A	B	C
0.11147	0.10040	0.06081

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	-0.779	-1.183	-0.511
C2	-1.697	-0.220	-0.029
C3	-1.063	1.109	0.416
C4	0.185	1.510	-0.391
C5	1.471	0.842	0.127
C6	1.554	-0.676	-0.092
C7	0.314	-1.452	0.354
H8	-2.372	-0.041	-0.873
H9	-2.295	-0.640	0.797
H10	-1.835	1.885	0.331
H11	-0.789	1.064	1.479
H12	0.037	1.273	-1.453
H13	0.315	2.597	-0.319
H14	2.340	1.311	-0.355
H15	1.558	1.057	1.202
H16	1.695	-0.888	-1.160
H17	2.433	-1.070	0.438
H18	0.056	-1.225	1.400
H19	0.510	-2.529	0.289

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4152	2.4887	2.8628	3.0935	2.4238	1.4190	1.9938	2.0748	3.3523	3.0021	2.7547	3.9404	3.9963	3.6626	2.5744	3.3511	2.0855	2.0278
C2	1.4152		1.5389	2.5819	3.3454	3.2835	2.3894	1.0953	1.1027	2.1404	2.1798	2.6956	3.4745	4.3300	3.7074	3.6375	4.2427	2.4749	3.2100
C3	2.4887	1.5389		1.5388	2.5641	3.2073	2.9082	2.1681	2.1728	1.0982	1.0986	2.1751	2.1570	3.4945	2.7361	3.7517	4.1189	2.7684	3.9653
C4	2.8628	2.5819	1.5388		1.5391	2.5960	3.0571	3.0293	3.4901	2.1772	2.1551	1.0982	1.0978	2.1647	2.1515	2.9364	3.5206	3.2715	4.1086
C5	3.0935	3.3454	2.5641	1.5391		1.5352	2.5796	4.0683	4.1022	3.4725	2.6434	2.1768	2.1489	1.0983	1.1006	2.1675	2.1623	2.8100	3.5090
C6	2.4238	3.2835	3.2073	2.5960	1.5352		1.5297	4.0531	3.9503	4.2682	3.3142	2.8199	3.5070	2.1522	2.1628	1.0980	1.0995	2.1845	2.1610
C7	1.4190	2.3894	2.9082	3.0571	2.5796	1.5297		3.2729	2.7682	3.9691	2.9692	3.2819	4.1053	3.4988	2.9267	2.1253	2.1554	1.1013	1.0964
H8	1.9938	1.0953	2.1681	3.0293	4.0683	4.0531	3.2729		1.7758	2.3343	3.0435	2.8053	3.8066	4.9297	4.5782	4.1644	5.0861	3.5303	3.9810
H9	2.0748	1.1027	2.1728	3.4901	4.1022	3.9503	2.7682	1.7758		2.6082	2.3742	3.7632	4.3051	5.1588	4.2293	4.4509	4.7614	2.4964	3.4202
H10	3.3523	2.1404	1.0982	2.1772	3.4725	4.2682	3.9691	2.3343	2.6082		1.7565	2.6574	2.3558	4.2694	3.5990	4.7299	5.1919	3.7930	4.9984
H11	3.0021	2.1798	1.0986	2.1551	2.6434	3.3142	2.9692	3.0435	2.3742	1.7565		3.0538	2.6078	3.6351	2.3630	4.1167	4.0026	2.4412	4.0022
H12	2.7547	2.6956	2.1751	1.0982	2.1768	2.8199	3.2819	2.8053	3.7632	2.6574	3.0538		1.7658	2.5517	3.0679	2.7399	3.8477	3.7923	4.2090
H13	3.9404	3.4745	2.1570	1.0978	2.1489	3.5070	4.1053	3.8066	4.3051	2.3558	2.6078	1.7658		2.3997	2.4962	3.8423	4.3019	4.1988	5.1661
H14	3.9963	4.3300	3.4945	2.1647	1.0983	2.1522	3.4988	4.9297	5.1588	4.2694	3.6351	2.5517	2.3997		1.7609	2.4289	2.5102	3.8374	4.3018
H15	3.6626	3.7074	2.7361	2.1515	1.1006	2.1628	2.9267	4.5782	4.2293	3.5990	2.3630	3.0679	2.4962	1.7609		3.0633	2.4237	2.7391	3.8462
H16	2.5744	3.6375	3.7517	2.9364	2.1675	1.0980	2.1253	4.1644	4.4509	4.7299	4.1167	2.7399	3.8423	2.4289	3.0633		1.7691	3.0583	2.4888
H17	3.3511	4.2427	4.1189	3.5206	2.1623	1.0995	2.1554	5.0861	4.7614	5.1919	4.0026	3.8477	4.3019	2.5102	2.4237	1.7691		2.5697	2.4189
H18	2.0855	2.4749	2.7684	3.2715	2.8100	2.1845	1.1013	3.5303	2.4964	3.7930	2.4412	3.7923	4.1988	3.8374	2.7391	3.0583	2.5697		1.7727
H19	2.0278	3.2100	3.9653	4.1086	3.5090	2.1610	1.0964	3.9810	3.4202	4.9984	4.0022	4.2090	5.1661	4.3018	3.8462	2.4888	2.4189	1.7727

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.737	O1	C2	H8	104.434
O1	C2	H9	110.367	O1	C7	C6	110.508
O1	C7	H18	111.052	O1	C7	H19	106.736
C2	O1	C7	114.925	C2	C3	C4	114.048
C2	C3	H10	107.330	C2	C3	H11	110.359
C3	C2	H8	109.633	C3	C2	H9	109.572
C3	C4	C5	112.825	C3	C4	H12	110.018
C3	C4	H13	108.632	C4	C3	H10	110.187
C4	C3	H11	108.446	C4	C5	C6	115.220
C4	C5	H14	109.182	C4	C5	H15	108.031
C5	C4	H12	110.131	C5	C4	H13	107.989
C5	C6	C7	114.633	C5	C6	H16	109.684
C5	C6	H17	109.189	C6	C5	H14	108.478
C6	C5	H15	109.163	C6	C7	H18	111.213
C6	C7	H19	109.646	C7	C6	H16	106.806
C7	C6	H17	109.036	H8	C2	H9	107.785
H10	C3	H11	106.186	H12	C4	H13	107.048
H14	C5	H15	106.414	H16	C6	H17	107.225
H18	C7	H19	107.533

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)