CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-305.306385
Energy at 298.15K
HF Energy	-305.306385
Nuclear repulsion energy	333.010264

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3728	3044	6.29	7.07	0.74	0.85
2	A	3725	3041	0.19	44.47	0.73	0.84
3	A	3722	3039	2.23	36.05	0.70	0.82
4	A	3716	3034	2.17	44.53	0.68	0.81
5	A	3683	3007	4.42	35.13	0.63	0.77
6	A	3678	3003	3.28	36.49	0.73	0.84
7	A	3613	2950	2.78	87.99	0.05	0.09
8	A	3609	2947	3.99	35.91	0.05	0.09
9	A	3607	2945	3.34	26.92	0.67	0.80
10	A	3602	2941	4.20	18.82	0.50	0.67
11	A	3566	2912	8.26	35.66	0.18	0.31
12	A	3556	2903	13.21	39.62	0.20	0.33
13	A	1845	1507	0.92	2.93	0.57	0.73
14	A	1836	1499	0.06	7.40	0.75	0.85
15	A	1823	1488	0.35	3.26	0.75	0.86
16	A	1819	1485	0.36	17.25	0.74	0.85
17	A	1814	1481	1.25	17.38	0.75	0.86
18	A	1810	1478	1.58	29.51	0.75	0.86
19	A	1715	1400	0.18	1.81	0.73	0.84
20	A	1704	1391	3.07	3.57	0.69	0.82
21	A	1691	1381	18.56	1.97	0.74	0.85
22	A	1686	1377	30.42	3.37	0.70	0.83
23	A	1668	1362	26.55	2.53	0.73	0.84
24	A	1625	1327	3.72	0.65	0.75	0.86
25	A	1538	1256	2.87	10.73	0.74	0.85
26	A	1532	1251	3.90	10.91	0.74	0.85
27	A	1512	1234	0.62	26.23	0.75	0.86
28	A	1484	1211	11.24	2.77	0.53	0.69
29	A	1467	1197	1.02	6.54	0.75	0.86
30	A	1435	1171	9.18	8.15	0.72	0.84
31	A	1420	1159	5.44	2.22	0.67	0.80
32	A	1329	1085	0.25	3.91	0.26	0.42
33	A	1315	1073	0.81	1.74	0.70	0.83
34	A	1233	1007	1.09	10.16	0.73	0.84
35	A	1227	1001	2.34	3.08	0.66	0.79
36	A	1214	991	1.45	15.04	0.74	0.85
37	A	1159	946	2.61	1.01	0.72	0.84
38	A	1066	870	3.16	1.68	0.56	0.71
39	A	1055	861	0.07	0.53	0.28	0.44
40	A	1021	834	0.52	2.69	0.29	0.45
41	A	988	807	0.96	2.02	0.15	0.26
42	A	951	777	3.83	3.91	0.27	0.43
43	A	894	730	0.53	13.05	0.12	0.22
44	A	654	534	3.43	1.26	0.71	0.83
45	A	565	461	1.81	0.20	0.75	0.86
46	A	459	375	2.01	1.10	0.35	0.51
47	A	408	333	0.31	1.07	0.75	0.86
48	A	340	278	0.15	0.52	0.38	0.55
49	A	304	249	2.58	0.13	0.65	0.79
50	A	193	158	1.91	0.05	0.39	0.56
51	A	134	109	1.52	0.04	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 45865.9 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 37449.5 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 HF/STO-3G

A	B	C
0.10982	0.09885	0.05982

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

Geometric Data calculated at HF/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.844	-1.181	-0.525
C2	-1.711	-0.166	-0.002
C3	-1.028	1.174	0.400
C4	0.251	1.503	-0.406
C5	1.511	0.797	0.147
C6	1.543	-0.728	-0.094
C7	0.258	-1.471	0.353
H8	-2.431	0.026	-0.802
H9	-2.274	-0.547	0.859
H10	-1.758	1.968	0.257
H11	-0.783	1.160	1.459
H12	0.108	1.243	-1.453
H13	0.418	2.578	-0.360
H14	2.393	1.235	-0.318
H15	1.582	0.996	1.215
H16	1.687	-0.923	-1.155
H17	2.394	-1.153	0.434
H18	0.027	-1.247	1.399
H19	0.440	-2.548	0.283

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4338	2.5374	2.9016	3.1479	2.4672	1.4384	2.0137	2.0896	3.3713	3.0693	2.7645	3.9684	4.0442	3.6947	2.6203	3.3771	2.1132	2.0419
C2	1.4338		1.5573	2.6077	3.3661	3.3030	2.3882	1.0938	1.0974	2.1504	2.1803	2.7203	3.4915	4.3476	3.6978	3.6668	4.2442	2.4801	3.2219
C3	2.5374	1.5573		1.5473	2.5794	3.2359	2.9415	2.1753	2.1743	1.0876	1.0874	2.1745	2.1536	3.4955	2.7402	3.7665	4.1385	2.8244	4.0033
C4	2.9016	2.6077	1.5473		1.5466	2.5967	3.0695	3.0876	3.4905	2.1664	2.1603	1.0882	1.0883	2.1599	2.1579	2.9169	3.5147	3.2981	4.1139
C5	3.1479	3.3661	2.5794	1.5466		1.5438	2.5992	4.1274	4.0796	3.4742	2.6675	2.1741	2.1498	1.0884	1.0886	2.1641	2.1596	2.8201	3.5150
C6	2.4672	3.3030	3.2359	2.5967	1.5438		1.5503	4.1064	3.9386	4.2761	3.3738	2.7908	3.5014	2.1505	2.1642	1.0881	1.0883	2.1908	2.1615
C7	1.4384	2.3882	2.9415	3.0695	2.5992	1.5503		3.2874	2.7426	3.9872	3.0372	3.2633	4.1139	3.5113	2.9290	2.1484	2.1613	1.0943	1.0950
H8	2.0137	1.0938	2.1753	3.0876	4.1274	4.1064	3.2874		1.7646	2.3121	3.0191	2.8899	3.8502	4.9965	4.5950	4.2407	5.1188	3.5369	4.0061
H9	2.0896	1.0974	2.1743	3.4905	4.0796	3.9386	2.7426	1.7646		2.6369	2.3445	3.7718	4.3012	5.1324	4.1688	4.4597	4.7267	2.4651	3.4214
H10	3.3713	2.1504	1.0876	2.1664	3.4742	4.2761	3.9872	2.3121	2.6369		1.7459	2.6332	2.3429	4.2538	3.6081	4.7137	5.1970	3.8507	5.0227
H11	3.0693	2.1803	1.0874	2.1603	2.6675	3.3738	3.0372	3.0191	2.3445	1.7459		3.0465	2.6005	3.6393	2.3832	4.1556	4.0607	2.5403	4.0776
H12	2.7645	2.7203	2.1745	1.0882	2.1741	2.7908	3.2633	2.8899	3.7718	2.6332	3.0465		1.7529	2.5512	3.0580	2.6969	3.8114	3.7875	4.1826
H13	3.9684	3.4915	2.1536	1.0883	2.1498	3.5014	4.1139	3.8502	4.3012	2.3429	2.6005	1.7529		2.3878	2.5174	3.8073	4.2953	4.2286	5.1659
H14	4.0442	4.3476	3.4955	2.1599	1.0884	2.1505	3.5113	4.9965	5.1324	4.2538	3.6393	2.5512	2.3878		1.7497	2.4203	2.5035	3.8353	4.2995
H15	3.6947	3.6978	2.7402	2.1579	1.0886	2.1642	2.9290	4.5950	4.1688	3.6081	2.3832	3.0580	2.5174	1.7497		3.0507	2.4256	2.7360	3.8381
H16	2.6203	3.6668	3.7665	2.9169	2.1641	1.0881	2.1484	4.2407	4.4597	4.7137	4.1556	2.6969	3.8073	2.4203	3.0507		1.7545	3.0634	2.5021
H17	3.3771	4.2442	4.1385	3.5147	2.1596	1.0883	2.1613	5.1188	4.7267	5.1970	4.0607	3.8114	4.2953	2.5035	2.4256	1.7545		2.5584	2.4059
H18	2.1132	2.4801	2.8244	3.2981	2.8201	2.1908	1.0943	3.5369	2.4651	3.8507	2.5403	3.7875	4.2286	3.8353	2.7360	3.0634	2.5584		1.7634
H19	2.0419	3.2219	4.0033	4.1139	3.5150	2.1615	1.0950	4.0061	3.4214	5.0227	4.0776	4.1826	5.1659	4.2995	3.8381	2.5021	2.4059	1.7634

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.999	O1	C2	H8	104.826
O1	C2	H9	110.580	O1	C7	C6	111.225
O1	C7	H18	112.390	O1	C7	H19	106.626
C2	O1	C7	112.502	C2	C3	C4	114.273
C2	C3	H10	107.462	C2	C3	H11	109.782
C3	C2	H8	109.021	C3	C2	H9	108.744
C3	C4	C5	112.962	C3	C4	H12	109.973
C3	C4	H13	108.339	C4	C3	H10	109.371
C4	C3	H11	108.904	C4	C5	C6	114.331
C4	C5	H14	108.870	C4	C5	H15	108.705
C5	C4	H12	109.989	C5	C4	H13	108.092
C5	C6	C7	114.287	C5	C6	H16	109.401
C5	C6	H17	109.033	C6	C5	H14	108.327
C6	C5	H15	109.379	C6	C7	H18	110.683
C6	C7	H19	108.363	C7	C6	H16	107.743
C7	C6	H17	108.724	H8	C2	H9	107.282
H10	C3	H11	106.783	H12	C4	H13	107.296
H14	C5	H15	106.978	H16	C6	H17	107.435
H18	C7	H19	107.312

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.254
2	C	0.009
3	C	-0.113
4	C	-0.100
5	C	-0.100
6	C	-0.108
7	C	0.006
8	H	0.062
9	H	0.048
10	H	0.058
11	H	0.051
12	H	0.059
13	H	0.054
14	H	0.054
15	H	0.049
16	H	0.060
17	H	0.055
18	H	0.051
19	H	0.060

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

	x	y	z	Total
	0.326	0.767	1.067	1.354
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.569	-1.781	-0.758
y	-1.781	-43.108	-1.637
z	-0.758	-1.637	-42.506

Traceless
	x	y	z
x	1.238	-1.781	-0.758
y	-1.781	-1.071	-1.637
z	-0.758	-1.637	-0.167

Polar
3z²-r²	-0.335
x²-y²	1.539
xy	-1.781
xz	-0.758
yz	-1.637

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

	x	y	z
x	5.549	-0.400	0.066
y	-0.400	5.203	-0.100
z	0.066	-0.100	4.465

<r²> (average value of r²) Å²

<r²>	212.430
(<r²>)^1/2	14.575

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: HF/STO-3G

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: HF/STO-3G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)