CCCBDB calculation results Page

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

Energy calculated at wB97X-D/CEP-31G

	hartrees
Energy at 0K	-57.038377
Energy at 298.15K
HF Energy	-57.038377
Nuclear repulsion energy	185.044757

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 wB97X-D/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3147	147.63
2	A	3140	3140	56.42
3	A	3135	3135	44.18
4	A	3130	3130	92.60
5	A	3121	3121	20.20
6	A	3114	3114	54.76
7	A	3074	3074	31.27
8	A	3069	3069	69.16
9	A	3066	3066	64.25
10	A	3051	3051	33.97
11	A	3038	3038	80.55
12	A	3029	3029	99.08
13	A	1543	1543	13.29
14	A	1525	1525	4.04
15	A	1522	1522	10.25
16	A	1520	1520	7.52
17	A	1514	1514	3.71
18	A	1501	1501	7.32
19	A	1432	1432	1.95
20	A	1419	1419	2.39
21	A	1416	1416	6.78
22	A	1410	1410	1.45
23	A	1404	1404	2.00
24	A	1392	1392	4.43
25	A	1325	1325	5.52
26	A	1321	1321	5.12
27	A	1299	1299	3.70
28	A	1274	1274	17.20
29	A	1251	1251	1.24
30	A	1220	1220	3.71
31	A	1182	1182	70.90
32	A	1160	1160	1.86
33	A	1138	1138	33.31
34	A	1078	1078	16.19
35	A	1047	1047	7.22
36	A	1028	1028	14.43
37	A	1002	1002	15.15
38	A	919	919	0.33
39	A	908	908	4.52
40	A	867	867	1.23
41	A	833	833	3.69
42	A	819	819	11.49
43	A	758	758	1.79
44	A	561	561	6.98
45	A	507	507	2.85
46	A	410	410	2.72
47	A	350	350	1.05
48	A	324	324	0.34
49	A	276	276	4.30
50	A	198	198	2.40
51	A	127	127	6.50

Unscaled Zero Point Vibrational Energy (zpe) 38946.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 38946.0 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 wB97X-D/CEP-31G

A	B	C
0.10800	0.09742	0.05875

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

Geometric Data calculated at wB97X-D/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.798	-1.245	-0.477
C2	-1.735	-0.213	-0.055
C3	-1.082	1.112	0.425
C4	0.175	1.535	-0.386
C5	1.481	0.868	0.132
C6	1.577	-0.658	-0.128
C7	0.364	-1.474	0.377
H8	-2.347	-0.033	-0.950
H9	-2.392	-0.614	0.741
H10	-1.858	1.895	0.355
H11	-0.810	1.041	1.493
H12	0.030	1.302	-1.455
H13	0.295	2.629	-0.305
H14	2.349	1.357	-0.344
H15	1.566	1.062	1.218
H16	1.666	-0.847	-1.211
H17	2.494	-1.050	0.350
H18	0.132	-1.245	1.434
H19	0.577	-2.550	0.298

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4565	2.5400	2.9466	3.1667	2.4713	1.4593	2.0229	2.1028	3.4170	3.0175	2.8517	4.0289	4.0850	3.7123	2.6011	3.3997	2.1252	2.0473
C2	1.4565		1.5536	2.6105	3.3982	3.3431	2.4862	1.0990	1.1068	2.1514	2.1961	2.7156	3.5019	4.3848	3.7607	3.6473	4.3302	2.6014	3.3058
C3	2.5400	1.5536		1.5548	2.5918	3.2428	2.9640	2.1908	2.1901	1.1038	1.1044	2.1925	2.1748	3.5247	2.7652	3.7505	4.1801	2.8373	4.0227
C4	2.9466	2.6105	1.5548		1.5555	2.6161	3.1102	3.0224	3.5325	2.1935	2.1784	1.1033	1.1037	2.1813	2.1754	2.9283	3.5498	3.3228	4.1612
C5	3.1667	3.3982	2.5918	1.5555		1.5510	2.6065	4.0785	4.1914	3.5005	2.6708	2.1939	2.1679	1.1039	1.1065	2.1857	2.1797	2.8243	3.5392
C6	2.4713	3.3431	3.2428	2.6161	1.5510		1.5470	4.0578	4.0635	4.3074	3.3490	2.8286	3.5330	2.1686	2.1841	1.1030	1.1053	2.2071	2.1819
C7	1.4593	2.4862	2.9640	3.1102	2.6065	1.5470		3.3441	2.9096	4.0359	2.9920	3.3432	4.1601	3.5320	2.9302	2.1468	2.1725	1.1067	1.0993
H8	2.0229	1.0990	2.1908	3.0224	4.0785	4.0578	3.3441		1.7882	2.3789	3.0788	2.7728	3.8055	4.9340	4.6051	4.1024	5.1144	3.6464	4.0543
H9	2.1028	1.1068	2.1901	3.5325	4.1914	4.0635	2.9096	1.7882		2.5944	2.4097	3.7897	4.3397	5.2475	4.3247	4.5086	4.9211	2.6926	3.5715
H10	3.4170	2.1514	1.1038	2.1935	3.5005	4.3074	4.0359	2.3789	2.5944		1.7664	2.6817	2.3684	4.2980	3.6278	4.7313	5.2547	3.8707	5.0683
H11	3.0175	2.1961	1.1044	2.1784	2.6708	3.3490	2.9920	3.0788	2.4097	1.7664		3.0763	2.6411	3.6680	2.3924	4.1237	4.0742	2.4732	4.0308
H12	2.8517	2.7156	2.1925	1.1033	2.1939	2.8286	3.3432	2.7728	3.7897	2.6817	3.0763		1.7755	2.5714	3.0922	2.7119	3.8552	3.8529	4.2676
H13	4.0289	3.5019	2.1748	1.1037	2.1679	3.5330	4.1601	3.8055	4.3397	2.3684	2.6411	1.7755		2.4160	2.5279	3.8446	4.3357	4.2492	5.2215
H14	4.0850	4.3848	3.5247	2.1813	1.1039	2.1686	3.5320	4.9340	5.2475	4.2980	3.6680	2.5714	2.4160		1.7721	2.4645	2.5090	3.8526	4.3377
H15	3.7123	3.7607	2.7652	2.1754	1.1065	2.1841	2.9302	4.6051	4.3247	3.6278	2.3924	3.0922	2.5279	1.7721		3.0907	2.4647	2.7243	3.8562
H16	2.6011	3.6473	3.7505	2.9283	2.1857	1.1030	2.1468	4.1024	4.5086	4.7313	4.1237	2.7119	3.8446	2.4645	3.0907		1.7786	3.0831	2.5225
H17	3.3997	4.3302	4.1801	3.5498	2.1797	1.1053	2.1725	5.1144	4.9211	5.2547	4.0742	3.8552	4.3357	2.5090	2.4647	1.7786		2.6061	2.4351
H18	2.1252	2.6014	2.8373	3.3228	2.8243	2.2071	1.1067	3.6464	2.6926	3.8707	2.4732	3.8529	4.2492	3.8526	2.7243	3.0831	2.6061		1.7868
H19	2.0473	3.3058	4.0227	4.1612	3.5392	2.1819	1.0993	4.0543	3.5715	5.0683	4.0308	4.2676	5.2215	4.3377	3.8562	2.5225	2.4351	1.7868

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.061	O1	C2	H8	103.793
O1	C2	H9	109.490	O1	C7	C6	110.544
O1	C7	H18	111.086	O1	C7	H19	105.430
C2	O1	C7	117.005	C2	C3	C4	114.248
C2	C3	H10	106.890	C2	C3	H11	110.285
C3	C2	H8	110.187	C3	C2	H9	109.676
C3	C4	C5	112.882	C3	C4	H12	109.985
C3	C4	H13	108.598	C4	C3	H10	110.035
C4	C3	H11	108.832	C4	C5	C6	114.731
C4	C5	H14	109.032	C4	C5	H15	108.428
C5	C4	H12	110.040	C5	C4	H13	108.015
C5	C6	C7	114.566	C5	C6	H16	109.726
C5	C6	H17	109.128	C6	C5	H14	108.357
C6	C5	H15	109.400	C6	C7	H18	111.466
C6	C7	H19	109.927	C7	C6	H16	107.019
C7	C6	H17	108.848	H8	C2	H9	108.330
H10	C3	H11	106.245	H12	C4	H13	107.125
H14	C5	H15	106.587	H16	C6	H17	107.301
H18	C7	H19	108.183

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G Charges (e)

Number	Element	Mulliken
1	O	-0.268
2	C	-0.260
3	C	-0.219
4	C	-0.242
5	C	-0.233
6	C	-0.159
7	C	-0.285
8	H	0.178
9	H	0.134
10	H	0.155
11	H	0.110
12	H	0.148
13	H	0.131
14	H	0.138
15	H	0.107
16	H	0.129
17	H	0.124
18	H	0.122
19	H	0.190

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.457	1.271	1.439	1.973
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.336	-3.049	-0.851
y	-3.049	-45.619	-2.609
z	-0.851	-2.609	-44.442

Traceless
	x	y	z
x	2.694	-3.049	-0.851
y	-3.049	-2.229	-2.609
z	-0.851	-2.609	-0.465

Polar
3z²-r²	-0.930
x²-y²	3.282
xy	-3.049
xz	-0.851
yz	-2.609

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.061	-0.403	0.015
y	-0.403	9.346	-0.100
z	0.015	-0.100	8.090

<r²> (average value of r²) Å²

<r²>	178.776
(<r²>)^1/2	13.371

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: wB97X-D/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: wB97X-D/CEP-31G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)