CCCBDB calculation results Page

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

Energy calculated at B1B95/Def2TZVPP

	hartrees
Energy at 0K	-311.028227
Energy at 298.15K
HF Energy	-311.028227
Nuclear repulsion energy	337.841259

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 B1B95/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	3104	73.96
2	A	3099	3099	56.30
3	A	3095	3095	14.29
4	A	3086	3086	62.25
5	A	3084	3084	29.29
6	A	3080	3080	32.11
7	A	3051	3051	23.89
8	A	3049	3049	19.11
9	A	3047	3047	24.05
10	A	3031	3031	22.42
11	A	3014	3014	38.22
12	A	2997	2997	77.32
13	A	1511	1511	5.37
14	A	1502	1502	5.41
15	A	1489	1489	6.61
16	A	1483	1483	6.68
17	A	1479	1479	5.09
18	A	1468	1468	2.97
19	A	1417	1417	3.98
20	A	1402	1402	6.39
21	A	1396	1396	3.06
22	A	1389	1389	1.56
23	A	1381	1381	0.12
24	A	1361	1361	0.22
25	A	1328	1328	5.17
26	A	1316	1316	12.51
27	A	1289	1289	6.86
28	A	1271	1271	20.19
29	A	1242	1242	2.17
30	A	1205	1205	11.91
31	A	1187	1187	96.95
32	A	1140	1140	12.96
33	A	1126	1126	3.52
34	A	1057	1057	5.75
35	A	1035	1035	7.74
36	A	1031	1031	12.67
37	A	992	992	8.46
38	A	915	915	3.04
39	A	907	907	0.83
40	A	870	870	1.91
41	A	833	833	4.43
42	A	820	820	6.12
43	A	767	767	0.73
44	A	561	561	5.59
45	A	491	491	2.13
46	A	411	411	1.52
47	A	351	351	0.67
48	A	311	311	0.12
49	A	266	266	2.04
50	A	193	193	1.49
51	A	152	152	2.92

Unscaled Zero Point Vibrational Energy (zpe) 38539.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 38539.4 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 B1B95/Def2TZVPP

A	B	C
0.11369	0.10177	0.06183

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

Geometric Data calculated at B1B95/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.800	-1.171	-0.493
C2	-1.693	-0.181	-0.046
C3	-1.027	1.105	0.423
C4	0.207	1.494	-0.384
C5	1.474	0.813	0.119
C6	1.529	-0.691	-0.100
C7	0.293	-1.439	0.357
H8	-2.332	0.024	-0.904
H9	-2.332	-0.578	0.752
H10	-1.779	1.894	0.380
H11	-0.743	1.021	1.474
H12	0.050	1.262	-1.439
H13	0.349	2.572	-0.318
H14	2.344	1.269	-0.355
H15	1.567	1.022	1.188
H16	1.656	-0.906	-1.162
H17	2.402	-1.101	0.411
H18	0.046	-1.202	1.397
H19	0.472	-2.513	0.305

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4063	2.4644	2.8504	3.0790	2.4103	1.4096	1.9859	2.0610	3.3343	2.9459	2.7459	3.9194	3.9819	3.6382	2.5594	3.3280	2.0708	2.0142
C2	1.4063		1.5223	2.5545	3.3232	3.2625	2.3850	1.0891	1.0964	2.1202	2.1580	2.6572	3.4381	4.3004	3.6871	3.6039	4.2221	2.4798	3.2019
C3	2.4644	1.5223		1.5247	2.5367	3.1678	2.8676	2.1523	2.1548	1.0906	1.0917	2.1571	2.1433	3.4638	2.7058	3.7096	4.0780	2.7252	3.9190
C4	2.8504	2.5545	1.5247		1.5244	2.5691	3.0262	2.9788	3.4676	2.1649	2.1395	1.0915	1.0899	2.1496	2.1321	2.9096	3.4906	3.2352	4.0744
C5	3.0790	3.3232	2.5367	1.5244		1.5201	2.5541	4.0192	4.1011	3.4382	2.6069	2.1589	2.1338	1.0906	1.0934	2.1516	2.1465	2.7807	3.4786
C6	2.4103	3.2625	3.1678	2.5691	1.5201		1.5160	4.0080	3.9556	4.2257	3.2516	2.7923	3.4764	2.1371	2.1434	1.0911	1.0917	2.1687	2.1457
C7	1.4096	2.3850	2.8676	3.0262	2.5541	1.5160		3.2585	2.7906	3.9252	2.8944	3.2534	4.0682	3.4710	2.8936	2.1095	2.1374	1.0952	1.0901
H8	1.9859	1.0891	2.1523	2.9788	4.0192	4.0080	3.2585		1.7613	2.3349	3.0285	2.7371	3.7447	4.8699	4.5356	4.1032	5.0404	3.5287	3.9702
H9	2.0610	1.0964	2.1548	3.4676	4.1011	3.9556	2.7906	1.7613		2.5604	2.3671	3.7227	4.2723	5.1477	4.2367	4.4357	4.7753	2.5420	3.4365
H10	3.3343	2.1202	1.0906	2.1649	3.4382	4.2257	3.9252	2.3349	2.5604		1.7412	2.6556	2.3397	4.2346	3.5509	4.6928	5.1436	3.7357	4.9500
H11	2.9459	2.1580	1.0917	2.1395	2.6069	3.2516	2.8944	3.0285	2.3671	1.7412		3.0289	2.6092	3.5968	2.3276	4.0525	3.9407	2.3610	3.9165
H12	2.7459	2.6572	2.1571	1.0915	2.1589	2.7923	3.2534	2.7371	3.7227	2.6556	3.0289		1.7500	2.5381	3.0439	2.7132	3.8137	3.7578	4.1808
H13	3.9194	3.4381	2.1433	1.0899	2.1338	3.4764	4.0682	3.7447	4.2723	2.3397	2.6092	1.7500		2.3836	2.4810	3.8106	4.2705	4.1568	5.1250
H14	3.9819	4.3004	3.4638	2.1496	1.0906	2.1371	3.4710	4.8699	5.1477	4.2346	3.5968	2.5381	2.3836		1.7454	2.4198	2.4906	3.8020	4.2712
H15	3.6382	3.6871	2.7058	2.1321	1.0934	2.1434	2.8936	4.5356	4.2367	3.5509	2.3276	3.0439	2.4810	1.7454		3.0415	2.4101	2.7024	3.8048
H16	2.5594	3.6039	3.7096	2.9096	2.1516	1.0911	2.1095	4.1032	4.4357	4.6928	4.0525	2.7132	3.8106	2.4198	3.0415		1.7518	3.0380	2.4774
H17	3.3280	4.2221	4.0780	3.4906	2.1465	1.0917	2.1374	5.0404	4.7753	5.1436	3.9407	3.8137	4.2705	2.4906	2.4101	1.7518		2.5564	2.3942
H18	2.0708	2.4798	2.7252	3.2352	2.7807	2.1687	1.0952	3.5287	2.5420	3.7357	2.3610	3.7578	4.1568	3.8020	2.7024	3.0380	2.5564		1.7586
H19	2.0142	3.2019	3.9190	4.0744	3.4786	2.1457	1.0901	3.9702	3.4365	4.9500	3.9165	4.1808	5.1250	4.2712	3.8048	2.4774	2.3942	1.7586

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.536	O1	C2	H8	104.754
O1	C2	H9	110.263	O1	C7	C6	110.890
O1	C7	H18	110.898	O1	C7	H19	106.664
C2	O1	C7	115.767	C2	C3	C4	113.933
C2	C3	H10	107.316	C2	C3	H11	110.199
C3	C2	H8	109.902	C3	C2	H9	109.673
C3	C4	C5	112.602	C3	C4	H12	109.975
C3	C4	H13	108.986	C4	C3	H10	110.648
C4	C3	H11	108.588	C4	C5	C6	115.098
C4	C5	H14	109.456	C4	C5	H15	107.930
C5	C4	H12	110.139	C5	C4	H13	108.261
C5	C6	C7	114.546	C5	C6	H16	109.889
C5	C6	H17	109.450	C6	C5	H14	108.775
C6	C5	H15	109.107	C6	C7	H18	111.283
C6	C7	H19	109.760	C7	C6	H16	106.891
C7	C6	H17	109.010	H8	C2	H9	107.392
H10	C3	H11	105.854	H12	C4	H13	106.681
H14	C5	H15	106.098	H16	C6	H17	106.748
H18	C7	H19	107.166

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.303
2	C	-0.010
3	C	-0.204
4	C	-0.159
5	C	-0.183
6	C	-0.125
7	C	-0.067
8	H	0.092
9	H	0.082
10	H	0.088
11	H	0.093
12	H	0.092
13	H	0.089
14	H	0.087
15	H	0.086
16	H	0.089
17	H	0.074
18	H	0.085
19	H	0.097

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

	x	y	z	Total
	0.346	0.842	0.953	1.318
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.697	-2.085	-0.565
y	-2.085	-45.451	-1.739
z	-0.565	-1.739	-45.149

Traceless
	x	y	z
x	1.603	-2.085	-0.565
y	-2.085	-1.028	-1.739
z	-0.565	-1.739	-0.575

Polar
3z²-r²	-1.150
x²-y²	1.754
xy	-2.085
xz	-0.565
yz	-1.739

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

	x	y	z
x	11.797	-0.331	-0.100
y	-0.331	11.154	-0.181
z	-0.100	-0.181	9.640

<r²> (average value of r²) Å²

<r²>	208.408
(<r²>)^1/2	14.436

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B1B95/Def2TZVPP

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: B1B95/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)