CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVQZ

	hartrees
Energy at 0K	-311.120637
Energy at 298.15K
HF Energy	-311.120637
Nuclear repulsion energy	336.202754

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/aug-cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3100	3100	81.75
2	A	3097	3097	45.97
3	A	3093	3093	14.27
4	A	3088	3088	76.67
5	A	3083	3083	35.04
6	A	3078	3078	13.05
7	A	3049	3049	25.82
8	A	3048	3048	19.06
9	A	3046	3046	28.04
10	A	3031	3031	22.94
11	A	3005	3005	43.04
12	A	2993	2993	76.44
13	A	1523	1523	7.72
14	A	1508	1508	4.90
15	A	1507	1507	7.58
16	A	1501	1501	6.77
17	A	1494	1494	4.83
18	A	1486	1486	2.97
19	A	1437	1437	5.69
20	A	1421	1421	4.46
21	A	1416	1416	3.71
22	A	1406	1406	0.82
23	A	1402	1402	0.35
24	A	1385	1385	0.37
25	A	1347	1347	9.28
26	A	1334	1334	9.39
27	A	1308	1308	5.27
28	A	1287	1287	18.71
29	A	1258	1258	1.97
30	A	1227	1227	4.57
31	A	1200	1200	109.02
32	A	1149	1149	14.32
33	A	1131	1131	3.58
34	A	1063	1063	4.04
35	A	1050	1050	8.63
36	A	1034	1034	15.30
37	A	1004	1004	8.27
38	A	923	923	0.97
39	A	918	918	2.46
40	A	873	873	3.34
41	A	845	845	4.62
42	A	827	827	5.14
43	A	769	769	1.08
44	A	578	578	5.91
45	A	518	518	1.98
46	A	425	425	1.49
47	A	360	360	0.58
48	A	330	330	0.17
49	A	282	282	2.13
50	A	202	202	2.04
51	A	133	133	2.63

Unscaled Zero Point Vibrational Energy (zpe) 38783.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 38783.3 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/aug-cc-pVQZ

A	B	C
0.11178	0.10122	0.06085

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

Geometric Data calculated at wB97X-D/aug-cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.827	-1.184	-0.474
C2	-1.697	-0.162	-0.048
C3	-1.022	1.132	0.411
C4	0.232	1.512	-0.377
C5	1.489	0.799	0.126
C6	1.522	-0.708	-0.110
C7	0.282	-1.461	0.352
H8	-2.325	0.041	-0.916
H9	-2.352	-0.533	0.751
H10	-1.772	1.922	0.337
H11	-0.764	1.065	1.471
H12	0.082	1.307	-1.439
H13	0.391	2.587	-0.285
H14	2.368	1.244	-0.347
H15	1.588	0.997	1.197
H16	1.642	-0.912	-1.176
H17	2.396	-1.132	0.392
H18	0.056	-1.247	1.404
H19	0.461	-2.535	0.274

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4080	2.4870	2.8983	3.1080	2.4244	1.4101	1.9852	2.0616	3.3464	2.9740	2.8222	3.9679	4.0147	3.6587	2.5815	3.3373	2.0755	2.0101
C2	1.4080		1.5297	2.5750	3.3326	3.2654	2.4008	1.0904	1.0977	2.1207	2.1643	2.6941	3.4605	4.3110	3.6997	3.6031	4.2287	2.5211	3.2229
C3	2.4870	1.5297		1.5294	2.5496	3.1827	2.9032	2.1558	2.1568	1.0917	1.0927	2.1626	2.1451	3.4754	2.7296	3.7141	4.0994	2.7935	3.9573
C4	2.8983	2.5750	1.5294		1.5298	2.5811	3.0616	2.9984	3.4823	2.1661	2.1460	1.0928	1.0910	2.1523	2.1404	2.9155	3.5014	3.2879	4.1049
C5	3.1080	3.3326	2.5496	1.5298		1.5259	2.5732	4.0258	4.1132	3.4553	2.6378	2.1648	2.1378	1.0917	1.0946	2.1553	2.1499	2.8065	3.4926
C6	2.4244	3.2654	3.1827	2.5811	1.5259		1.5229	4.0012	3.9721	4.2385	3.2965	2.8108	3.4881	2.1403	2.1497	1.0924	1.0929	2.1751	2.1476
C7	1.4101	2.4008	2.9032	3.0616	2.5732	1.5229		3.2651	2.8209	3.9579	2.9543	3.3034	4.0999	3.4868	2.9099	2.1185	2.1396	1.0969	1.0909
H8	1.9852	1.0904	2.1558	2.9984	4.0258	4.0012	3.2651		1.7635	2.3264	3.0302	2.7692	3.7758	4.8772	4.5489	4.0880	5.0368	3.5647	3.9762
H9	2.0616	1.0977	2.1568	3.4823	4.1132	3.9721	2.8209	1.7635		2.5559	2.3644	3.7557	4.2812	5.1606	4.2500	4.4507	4.7983	2.5945	3.4849
H10	3.3464	2.1207	1.0917	2.1661	3.4553	4.2385	3.9579	2.3264	2.5559		1.7428	2.6401	2.3466	4.2496	3.5895	4.6874	5.1667	3.8104	4.9849
H11	2.9740	2.1643	1.0927	2.1460	2.6378	3.2965	2.9543	3.0302	2.3644	1.7428		3.0407	2.5951	3.6251	2.3689	4.0869	3.9963	2.4535	3.9861
H12	2.8222	2.6941	2.1626	1.0928	2.1648	2.8108	3.3034	2.7692	3.7557	2.6401	3.0407		1.7519	2.5339	3.0524	2.7246	3.8279	3.8217	4.2233
H13	3.9679	3.4605	2.1451	1.0910	2.1378	3.4881	4.0999	3.7758	4.2812	2.3466	2.5951	1.7519		2.3903	2.4812	3.8212	4.2786	4.2027	5.1529
H14	4.0147	4.3110	3.4754	2.1523	1.0917	2.1403	3.4868	4.8772	5.1606	4.2496	3.6251	2.5339	2.3903		1.7472	2.4209	2.4882	3.8227	4.2780
H15	3.6587	3.6997	2.7296	2.1404	1.0946	2.1497	2.9099	4.5489	4.2500	3.5895	2.3689	3.0524	2.4812	1.7472		3.0465	2.4153	2.7254	3.8212
H16	2.5815	3.6031	3.7141	2.9155	2.1553	1.0924	2.1185	4.0880	4.4507	4.6874	4.0869	2.7246	3.8212	2.4209	3.0465		1.7538	3.0471	2.4767
H17	3.3373	4.2287	4.0994	3.5014	2.1499	1.0929	2.1396	5.0368	4.7983	5.1667	3.9963	3.8279	4.2786	2.4882	2.4153	1.7538		2.5518	2.3932
H18	2.0755	2.5211	2.7935	3.2879	2.8065	2.1751	1.0969	3.5647	2.5945	3.8104	2.4535	3.8217	4.2027	3.8227	2.7254	3.0471	2.5518		1.7604
H19	2.0101	3.2229	3.9573	4.1049	3.4926	2.1476	1.0909	3.9762	3.4849	4.9849	3.9861	4.2233	5.1529	4.2780	3.8212	2.4767	2.3932	1.7604

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.620	O1	C2	H8	104.518
O1	C2	H9	110.104	O1	C7	C6	111.443
O1	C7	H18	111.153	O1	C7	H19	106.270
C2	O1	C7	116.837	C2	C3	C4	114.647
C2	C3	H10	106.803	C2	C3	H11	110.119
C3	C2	H8	109.588	C3	C2	H9	109.239
C3	C4	C5	112.906	C3	C4	H12	110.002
C3	C4	H13	108.737	C4	C3	H10	110.347
C4	C3	H11	108.714	C4	C5	C6	115.279
C4	C5	H14	109.239	C4	C5	H15	108.147
C5	C4	H12	110.154	C5	C4	H13	108.144
C5	C6	C7	115.125	C5	C6	H16	109.697
C5	C6	H17	109.238	C6	C5	H14	108.562
C6	C5	H15	109.126	C6	C7	H18	111.211
C6	C7	H19	109.383	C7	C6	H16	107.048
C7	C6	H17	108.646	H8	C2	H9	107.402
H10	C3	H11	105.846	H12	C4	H13	106.676
H14	C5	H15	106.101	H16	C6	H17	106.749
H18	C7	H19	107.152

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	O	-0.897
2	C	0.555
3	C	-0.077
4	C	0.205
5	C	0.126
6	C	0.146
7	C	0.499
8	H	0.053
9	H	-0.058
10	H	-0.101
11	H	-0.002
12	H	-0.007
13	H	-0.124
14	H	-0.154
15	H	0.019
16	H	-0.057
17	H	-0.064
18	H	0.007
19	H	-0.068

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

	x	y	z	Total
	0.404	0.892	0.962	1.373
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.806	-2.221	-0.603
y	-2.221	-45.516	-1.775
z	-0.603	-1.775	-45.132

Traceless
	x	y	z
x	1.518	-2.221	-0.603
y	-2.221	-1.046	-1.775
z	-0.603	-1.775	-0.471

Polar
3z²-r²	-0.943
x²-y²	1.709
xy	-2.221
xz	-0.603
yz	-1.775

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

	x	y	z
x	11.959	-0.301	-0.095
y	-0.301	11.418	-0.142
z	-0.095	-0.142	9.924

<r²> (average value of r²) Å²

<r²>	210.752
(<r²>)^1/2	14.517

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: wB97X-D/aug-cc-pVQZ

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/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)