CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-310.929019
Energy at 298.15K
HF Energy	-310.929019
Nuclear repulsion energy	331.442811

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2992	2975	117.22
2	A	2987	2970	35.62
3	A	2982	2966	17.96
4	A	2971	2954	36.36
5	A	2968	2952	79.76
6	A	2965	2949	18.65
7	A	2947	2931	14.68
8	A	2944	2928	27.73
9	A	2938	2921	24.08
10	A	2927	2911	18.50
11	A	2905	2889	43.00
12	A	2873	2858	82.04
13	A	1470	1462	3.24
14	A	1458	1450	1.24
15	A	1453	1445	2.28
16	A	1449	1441	2.80
17	A	1445	1437	1.99
18	A	1433	1425	1.11
19	A	1380	1373	8.49
20	A	1363	1355	16.00
21	A	1349	1341	1.50
22	A	1346	1339	1.58
23	A	1339	1332	1.14
24	A	1327	1319	0.52
25	A	1289	1282	2.03
26	A	1273	1266	5.74
27	A	1245	1238	1.92
28	A	1228	1222	13.04
29	A	1202	1196	1.51
30	A	1165	1158	2.77
31	A	1118	1112	28.20
32	A	1079	1073	83.91
33	A	1069	1063	9.37
34	A	1012	1006	1.06
35	A	996	990	9.22
36	A	965	960	13.21
37	A	953	947	16.60
38	A	878	873	0.17
39	A	868	863	2.64
40	A	819	814	2.06
41	A	802	798	2.71
42	A	784	780	5.86
43	A	729	725	1.34
44	A	550	547	4.52
45	A	485	483	1.80
46	A	397	395	1.24
47	A	343	341	0.49
48	A	312	310	0.12
49	A	265	264	1.89
50	A	182	181	1.79
51	A	125	124	1.69

Unscaled Zero Point Vibrational Energy (zpe) 37170.4 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 36966.0 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 BLYP/6-31G(2df,p)

A	B	C
0.10816	0.09872	0.05909

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.787	-1.227	-0.492
C2	-1.710	-0.233	-0.030
C3	-1.088	1.121	0.403
C4	0.178	1.540	-0.387
C5	1.472	0.864	0.136
C6	1.572	-0.660	-0.105
C7	0.347	-1.478	0.353
H8	-2.383	-0.079	-0.889
H9	-2.326	-0.635	0.803
H10	-1.876	1.887	0.297
H11	-0.839	1.098	1.479
H12	0.044	1.326	-1.461
H13	0.302	2.633	-0.298
H14	2.348	1.350	-0.327
H15	1.552	1.066	1.221
H16	1.706	-0.859	-1.183
H17	2.472	-1.052	0.402
H18	0.106	-1.288	1.417
H19	0.566	-2.556	0.256

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4326	2.5309	2.9323	3.1413	2.4569	1.4364	2.0053	2.0966	3.3919	3.0481	2.8543	4.0149	4.0611	3.6963	2.6127	3.3844	2.1091	2.0388
C2	1.4326		1.5522	2.6149	3.3697	3.3105	2.4343	1.1026	1.1107	2.1521	2.1920	2.7493	3.5122	4.3657	3.7272	3.6589	4.2833	2.5500	3.2641
C3	2.5309	1.5522		1.5497	2.5865	3.2416	2.9698	2.1879	2.1858	1.1040	1.1042	2.1906	2.1698	3.5198	2.7643	3.7738	4.1711	2.8738	4.0346
C4	2.9323	2.6149	1.5497		1.5507	2.6199	3.1124	3.0712	3.5238	2.1922	2.1701	1.1039	1.1032	2.1787	2.1672	2.9536	3.5504	3.3552	4.1641
C5	3.1413	3.3697	2.5865	1.5507		1.5462	2.6073	4.0985	4.1371	3.5043	2.6828	2.1920	2.1649	1.1037	1.1063	2.1824	2.1775	2.8525	3.5394
C6	2.4569	3.3105	3.2416	2.6199	1.5462		1.5429	4.0735	4.0027	4.3057	3.3784	2.8496	3.5348	2.1659	2.1769	1.1041	1.1053	2.2051	2.1761
C7	1.4364	2.4343	2.9698	3.1124	2.6073	1.5429		3.3093	2.8387	4.0337	3.0514	3.3539	4.1626	3.5306	2.9461	2.1422	2.1683	1.1080	1.1038
H8	2.0053	1.1026	2.1879	3.0712	4.0985	4.0735	3.3093		1.7818	2.3515	3.0616	2.8619	3.8614	4.9733	4.6093	4.1725	5.1173	3.6021	4.0176
H9	2.0966	1.1107	2.1858	3.5238	4.1371	4.0027	2.8387	1.7818		2.6118	2.3814	3.8196	4.3356	5.2020	4.2554	4.4999	4.8331	2.5921	3.5147
H10	3.3919	2.1521	1.1040	2.1922	3.5043	4.3057	4.0337	2.3515	2.6118		1.7591	2.6628	2.3774	4.3029	3.6440	4.7495	5.2493	3.9071	5.0700
H11	3.0481	2.1920	1.1042	2.1701	2.6828	3.3784	3.0514	3.0616	2.3814	1.7591		3.0781	2.6105	3.6716	2.4053	4.1701	4.0921	2.5669	4.1012
H12	2.8543	2.7493	2.1906	1.1039	2.1920	2.8496	3.3539	2.8619	3.8196	2.6628	3.0781		1.7682	2.5677	3.0881	2.7593	3.8764	3.8890	4.2767
H13	4.0149	3.5122	2.1698	1.1032	2.1649	3.5348	4.1626	3.8614	4.3356	2.3774	2.6105	1.7682		2.4148	2.5150	3.8660	4.3334	4.2841	5.2247
H14	4.0611	4.3657	3.5198	2.1787	1.1037	2.1659	3.5306	4.9733	5.2020	4.3029	3.6716	2.5677	2.4148		1.7638	2.4542	2.5134	3.8766	4.3322
H15	3.6963	3.7272	2.7643	2.1672	1.1063	2.1769	2.9461	4.6093	4.2554	3.6440	2.4053	3.0881	2.5150	1.7638		3.0835	2.4499	2.7696	3.8756
H16	2.6127	3.6589	3.7738	2.9536	2.1824	1.1041	2.1422	4.1725	4.4999	4.7495	4.1701	2.7593	3.8660	2.4542	3.0835		1.7717	3.0831	2.4995
H17	3.3844	4.2833	4.1711	3.5504	2.1775	1.1053	2.1683	5.1173	4.8331	5.2493	4.0921	3.8764	4.3334	2.5134	2.4499	1.7717		2.5856	2.4324
H18	2.1091	2.5500	2.8738	3.3552	2.8525	2.2051	1.1080	3.6021	2.5921	3.9071	2.5669	3.8890	4.2841	3.8766	2.7696	3.0831	2.5856		1.7802
H19	2.0388	3.2641	4.0346	4.1641	3.5394	2.1761	1.1038	4.0176	3.5147	5.0700	4.1012	4.2767	5.2247	4.3322	3.8756	2.4995	2.4324	1.7802

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.917	O1	C2	H8	103.795
O1	C2	H9	110.413	O1	C7	C6	111.058
O1	C7	H18	111.316	O1	C7	H19	106.022
C2	O1	C7	116.099	C2	C3	C4	114.914
C2	C3	H10	107.029	C2	C3	H11	110.072
C3	C2	H8	109.843	C3	C2	H9	109.213
C3	C4	C5	113.073	C3	C4	H12	110.140
C3	C4	H13	108.577	C4	C3	H10	110.265
C4	C3	H11	108.540	C4	C5	C6	115.556
C4	C5	H14	109.163	C4	C5	H15	108.137
C5	C4	H12	110.184	C5	C4	H13	108.139
C5	C6	C7	115.138	C5	C6	H16	109.736
C5	C6	H17	109.293	C6	C5	H14	108.486
C6	C5	H15	109.179	C6	C7	H18	111.518
C6	C7	H19	109.495	C7	C6	H16	106.885
C7	C6	H17	108.810	H8	C2	H9	107.234
H10	C3	H11	105.621	H12	C4	H13	106.477
H14	C5	H15	105.891	H16	C6	H17	106.629
H18	C7	H19	107.193

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.186
2	C	-0.060
3	C	-0.176
4	C	-0.144
5	C	-0.148
6	C	-0.142
7	C	-0.069
8	H	0.089
9	H	0.068
10	H	0.076
11	H	0.080
12	H	0.084
13	H	0.072
14	H	0.073
15	H	0.074
16	H	0.087
17	H	0.069
18	H	0.072
19	H	0.082

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

	x	y	z	Total
	0.317	0.769	0.818	1.166
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.786	-1.876	-0.453
y	-1.876	-45.538	-1.516
z	-0.453	-1.516	-44.986

Traceless
	x	y	z
x	1.476	-1.876	-0.453
y	-1.876	-1.153	-1.516
z	-0.453	-1.516	-0.324

Polar
3z²-r²	-0.647
x²-y²	1.752
xy	-1.876
xz	-0.453
yz	-1.516

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

	x	y	z
x	11.286	-0.407	-0.054
y	-0.407	10.579	-0.196
z	-0.054	-0.196	9.003

<r²> (average value of r²) Å²

<r²>	216.094
(<r²>)^1/2	14.700

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: BLYP/6-31G(2df,p)

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: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)