CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-310.997240
Energy at 298.15K
HF Energy	-310.997240
Nuclear repulsion energy	334.060659

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3021	2974	98.55
2	A	3013	2967	66.53
3	A	3009	2963	15.23
4	A	3002	2956	83.65
5	A	2998	2952	23.55
6	A	2993	2947	38.00
7	A	2971	2926	23.50
8	A	2969	2924	32.73
9	A	2962	2917	30.40
10	A	2950	2905	23.75
11	A	2935	2890	46.69
12	A	2906	2861	95.51
13	A	1481	1458	5.60
14	A	1471	1449	2.98
15	A	1463	1441	5.26
16	A	1460	1438	4.69
17	A	1455	1433	3.28
18	A	1442	1420	2.78
19	A	1385	1364	4.62
20	A	1371	1350	7.62
21	A	1362	1341	1.54
22	A	1359	1338	1.18
23	A	1351	1331	0.65
24	A	1338	1318	0.12
25	A	1300	1280	2.96
26	A	1287	1268	4.81
27	A	1260	1240	2.88
28	A	1242	1223	11.71
29	A	1215	1197	1.38
30	A	1178	1160	3.22
31	A	1128	1110	34.42
32	A	1092	1076	73.44
33	A	1085	1068	20.83
34	A	1025	1009	2.15
35	A	1011	996	10.85
36	A	979	964	17.34
37	A	964	949	19.74
38	A	891	877	0.22
39	A	880	867	2.72
40	A	831	818	2.65
41	A	809	797	3.09
42	A	795	783	8.26
43	A	737	726	1.58
44	A	555	547	5.55
45	A	496	488	1.93
46	A	407	401	1.31
47	A	348	343	0.49
48	A	318	313	0.14
49	A	273	268	1.95
50	A	187	184	1.76
51	A	134	132	2.37

Unscaled Zero Point Vibrational Energy (zpe) 37545.5 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 36971.0 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 B97D3/aug-cc-pVTZ

A	B	C
0.11029	0.09999	0.06010

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.832	-1.200	-0.481
C2	-1.708	-0.163	-0.043
C3	-1.029	1.138	0.411
C4	0.231	1.520	-0.381
C5	1.494	0.807	0.127
C6	1.533	-0.706	-0.111
C7	0.293	-1.470	0.357
H8	-2.345	0.033	-0.912
H9	-2.356	-0.538	0.768
H10	-1.783	1.933	0.333
H11	-0.769	1.076	1.475
H12	0.082	1.309	-1.447
H13	0.388	2.601	-0.293
H14	2.377	1.258	-0.342
H15	1.587	1.005	1.205
H16	1.650	-0.910	-1.183
H17	2.414	-1.129	0.390
H18	0.060	-1.250	1.411
H19	0.474	-2.548	0.280

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4267	2.5107	2.9217	3.1320	2.4439	1.4292	1.9984	2.0791	3.3736	3.0022	2.8397	3.9967	4.0447	3.6816	2.5956	3.3619	2.0925	2.0258
C2	1.4267		1.5364	2.5897	3.3503	3.2867	2.4235	1.0953	1.1034	2.1306	2.1729	2.7106	3.4784	4.3360	3.7118	3.6245	4.2562	2.5337	3.2490
C3	2.5107	1.5364		1.5362	2.5607	3.1996	2.9248	2.1686	2.1679	1.0974	1.0972	2.1722	2.1551	3.4909	2.7373	3.7304	4.1231	2.8090	3.9836
C4	2.9217	2.5897	1.5362		1.5366	2.5926	3.0798	3.0211	3.4997	2.1755	2.1538	1.0974	1.0964	2.1627	2.1490	2.9262	3.5182	3.3029	4.1284
C5	3.1320	3.3503	2.5607	1.5366		1.5323	2.5844	4.0516	4.1287	3.4705	2.6476	2.1733	2.1490	1.0971	1.0995	2.1655	2.1599	2.8170	3.5103
C6	2.4439	3.2867	3.1996	2.5926	1.5323		1.5291	4.0276	3.9905	4.2602	3.3149	2.8194	3.5045	2.1504	2.1587	1.0973	1.0987	2.1861	2.1601
C7	1.4292	2.4235	2.9248	3.0798	2.5844	1.5291		3.2906	2.8385	3.9857	2.9765	3.3199	4.1237	3.5032	2.9178	2.1273	2.1483	1.1011	1.0963
H8	1.9984	1.0953	2.1686	3.0211	4.0516	4.0276	3.2906		1.7743	2.3402	3.0447	2.7940	3.8011	4.9115	4.5698	4.1137	5.0689	3.5810	4.0037
H9	2.0791	1.1034	2.1679	3.4997	4.1287	3.9905	2.8385	1.7743		2.5738	2.3721	3.7772	4.3028	5.1832	4.2568	4.4716	4.8219	2.5998	3.5058
H10	3.3736	2.1306	1.0974	2.1755	3.4705	4.2602	3.9857	2.3402	2.5738		1.7506	2.6527	2.3558	4.2678	3.6019	4.7077	5.1952	3.8322	5.0174
H11	3.0022	2.1729	1.0972	2.1538	2.6476	3.3149	2.9765	3.0447	2.3721	1.7506		3.0526	2.6057	3.6377	2.3723	4.1062	4.0216	2.4704	4.0138
H12	2.8397	2.7106	2.1722	1.0974	2.1733	2.8194	3.3199	2.7940	3.7772	2.6527	3.0526		1.7596	2.5475	3.0643	2.7299	3.8415	3.8362	4.2443
H13	3.9967	3.4784	2.1551	1.0964	2.1490	3.5045	4.1237	3.8011	4.3028	2.3558	2.6057	1.7596		2.4008	2.4961	3.8360	4.2997	4.2240	5.1819
H14	4.0447	4.3360	3.4909	2.1627	1.0971	2.1504	3.5032	4.9115	5.1832	4.2678	3.6377	2.5475	2.4008		1.7556	2.4363	2.4971	3.8382	4.3006
H15	3.6816	3.7118	2.7373	2.1490	1.0995	2.1587	2.9178	4.5698	4.2568	3.6019	2.3723	3.0643	2.4961	1.7556		3.0610	2.4291	2.7306	3.8360
H16	2.5956	3.6245	3.7304	2.9262	2.1655	1.0973	2.1273	4.1137	4.4716	4.7077	4.1062	2.7299	3.8360	2.4363	3.0610		1.7620	3.0609	2.4909
H17	3.3619	4.2562	4.1231	3.5182	2.1599	1.0987	2.1483	5.0689	4.8219	5.1952	4.0216	3.8415	4.2997	2.4971	2.4291	1.7620		2.5688	2.4061
H18	2.0925	2.5337	2.8090	3.3029	2.8170	2.1861	1.1011	3.5810	2.5998	3.8322	2.4704	3.8362	4.2240	3.8382	2.7306	3.0609	2.5688		1.7708
H19	2.0258	3.2490	3.9836	4.1284	3.5103	2.1601	1.0963	4.0037	3.5058	5.0174	4.0138	4.2443	5.1819	4.3006	3.8360	2.4909	2.4061	1.7708

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.787	O1	C2	H8	104.044
O1	C2	H9	109.859	O1	C7	C6	111.357
O1	C7	H18	110.918	O1	C7	H19	105.913
C2	O1	C7	116.113	C2	C3	C4	114.880
C2	C3	H10	106.801	C2	C3	H11	110.068
C3	C2	H8	109.846	C3	C2	H9	109.319
C3	C4	C5	112.891	C3	C4	H12	110.016
C3	C4	H13	108.744	C4	C3	H10	110.288
C4	C3	H11	108.603	C4	C5	C6	115.296
C4	C5	H14	109.267	C4	C5	H15	108.068
C5	C4	H12	110.072	C5	C4	H13	108.246
C5	C6	C7	115.167	C5	C6	H16	109.760
C5	C6	H17	109.247	C6	C5	H14	108.603
C6	C5	H15	109.104	C6	C7	H18	111.404
C6	C7	H19	109.627	C7	C6	H16	107.040
C7	C6	H17	108.571	H8	C2	H9	107.609
H10	C3	H11	105.820	H12	C4	H13	106.652
H14	C5	H15	106.115	H16	C6	H17	106.712
H18	C7	H19	107.389

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.616
2	C	-0.038
3	C	-0.027
4	C	-0.133
5	C	-0.030
6	C	-0.134
7	C	0.068
8	H	0.122
9	H	0.136
10	H	0.055
11	H	0.079
12	H	0.108
13	H	-0.041
14	H	0.053
15	H	0.104
16	H	0.083
17	H	0.016
18	H	0.181
19	H	0.017

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

	x	y	z	Total
	0.415	0.892	0.908	1.339
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.464	-2.183	-0.556
y	-2.183	-46.121	-1.713
z	-0.556	-1.713	-45.672

Traceless
	x	y	z
x	1.433	-2.183	-0.556
y	-2.183	-1.053	-1.713
z	-0.556	-1.713	-0.380

Polar
3z²-r²	-0.761
x²-y²	1.657
xy	-2.183
xz	-0.556
yz	-1.713

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

	x	y	z
x	12.811	-0.372	-0.119
y	-0.372	12.133	-0.160
z	-0.119	-0.160	10.448

<r²> (average value of r²) Å²

<r²>	213.367
(<r²>)^1/2	14.607

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B97D3/aug-cc-pVTZ

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: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)