CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-310.828009
Energy at 298.15K
HF Energy	-310.828009
Nuclear repulsion energy	328.460103

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3024	3001	65.15
2	A	3013	2991	58.74
3	A	3002	2979	73.77
4	A	2993	2970	29.93
5	A	2980	2958	44.16
6	A	2974	2951	43.90
7	A	2955	2932	27.97
8	A	2946	2924	40.95
9	A	2943	2921	52.48
10	A	2930	2907	32.88
11	A	2928	2906	21.76
12	A	2909	2887	78.46
13	A	1511	1500	7.16
14	A	1501	1490	2.02
15	A	1497	1486	4.03
16	A	1494	1482	1.17
17	A	1492	1480	0.90
18	A	1484	1472	2.97
19	A	1394	1384	5.04
20	A	1382	1371	9.60
21	A	1376	1366	0.04
22	A	1367	1357	0.26
23	A	1358	1347	5.82
24	A	1356	1346	2.68
25	A	1295	1285	2.28
26	A	1292	1282	0.93
27	A	1257	1248	0.47
28	A	1238	1228	8.40
29	A	1218	1209	0.58
30	A	1188	1179	1.85
31	A	1125	1116	9.82
32	A	1085	1077	3.50
33	A	1058	1050	44.36
34	A	1030	1022	0.62
35	A	1009	1001	18.98
36	A	964	956	16.62
37	A	946	939	48.78
38	A	896	889	1.40
39	A	874	867	3.16
40	A	819	813	2.03
41	A	812	806	0.94
42	A	772	766	7.60
43	A	718	712	3.18
44	A	546	542	6.51
45	A	494	491	2.59
46	A	396	393	1.92
47	A	342	340	0.95
48	A	315	312	0.21
49	A	268	266	3.40
50	A	182	181	3.01
51	A	119	119	3.26

Unscaled Zero Point Vibrational Energy (zpe) 37532.2 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 37247.0 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

A	B	C
0.10617	0.09691	0.05801

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

Geometric Data calculated at BLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.716	-1.299	-0.495
C2	-1.722	-0.325	-0.027
C3	-1.169	1.060	0.408
C4	0.074	1.551	-0.390
C5	1.417	0.961	0.135
C6	1.626	-0.557	-0.114
C7	0.476	-1.468	0.368
H8	-2.381	-0.218	-0.904
H9	-2.318	-0.767	0.798
H10	-1.997	1.788	0.305
H11	-0.912	1.046	1.485
H12	-0.049	1.317	-1.464
H13	0.129	2.653	-0.309
H14	2.258	1.509	-0.330
H15	1.481	1.165	1.224
H16	1.754	-0.743	-1.197
H17	2.565	-0.879	0.379
H18	0.225	-1.288	1.433
H19	0.758	-2.528	0.258

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4769	2.5668	2.9599	3.1708	2.4855	1.4809	2.0279	2.1265	3.4373	3.0752	2.8690	4.0462	4.0935	3.7216	2.6266	3.4209	2.1448	2.0612
C2	1.4769		1.5533	2.6220	3.3955	3.3568	2.5089	1.1020	1.1099	2.1565	2.1956	2.7493	3.5175	4.3922	3.7473	3.6905	4.3417	2.6175	3.3298
C3	2.5668	1.5533		1.5568	2.6019	3.2710	3.0162	2.1964	2.1927	1.1073	1.1069	2.1972	2.1767	3.5341	2.7748	3.7904	4.2077	2.9166	4.0757
C4	2.9599	2.6220	1.5568		1.5582	2.6328	3.1386	3.0694	3.5360	2.1968	2.1778	1.1060	1.1063	2.1853	2.1763	2.9556	3.5644	3.3774	4.1868
C5	3.1708	3.3955	2.6019	1.5582		1.5530	2.6148	4.1104	4.1676	3.5162	2.6925	2.1984	2.1720	1.1067	1.1093	2.1890	2.1828	2.8565	3.5528
C6	2.4855	3.3568	3.2710	2.6328	1.5530		1.5434	4.0984	4.0528	4.3359	3.4007	2.8532	3.5475	2.1719	2.1853	1.1058	1.1084	2.2105	2.1849
C7	1.4809	2.5089	3.0162	3.1386	2.6148	1.5434		3.3684	2.9124	4.0891	3.0806	3.3745	4.1904	3.5388	2.9445	2.1458	2.1702	1.1084	1.1028
H8	2.0279	1.1020	2.1964	3.0694	4.1104	4.0984	3.3684		1.7894	2.3734	3.0759	2.8481	3.8600	4.9833	4.6214	4.1785	5.1527	3.6606	4.0676
H9	2.1265	1.1099	2.1927	3.5360	4.1676	4.0528	2.9124	1.7894		2.6218	2.3942	3.8220	4.3483	5.2332	4.2826	4.5336	4.9020	2.6723	3.5855
H10	3.4373	2.1565	1.1073	2.1968	3.5162	4.3359	4.0891	2.3734	2.6218		1.7666	2.6733	2.3758	4.3106	3.6509	4.7672	5.2849	3.9589	5.1208
H11	3.0752	2.1956	1.1069	2.1778	2.6925	3.4007	3.0806	3.0759	2.3942	1.7666		3.0847	2.6240	3.6817	2.4100	4.1824	4.1251	2.5964	4.1310
H12	2.8690	2.7493	2.1972	1.1060	2.1984	2.8532	3.3745	2.8481	3.8220	2.6733	3.0847		1.7752	2.5773	3.0968	2.7502	3.8797	3.9055	4.2898
H13	4.0462	3.5175	2.1767	1.1063	2.1720	3.5475	4.1904	3.8600	4.3483	2.3758	2.6240	1.7752		2.4165	2.5286	3.8678	4.3455	4.3098	5.2499
H14	4.0935	4.3922	3.5341	2.1853	1.1067	2.1719	3.5388	4.9833	5.2332	4.3106	3.6817	2.5773	2.4165		1.7714	2.4652	2.5102	3.8810	4.3466
H15	3.7216	3.7473	2.7748	2.1763	1.1093	2.1853	2.9445	4.6214	4.2826	3.6509	2.4100	3.0968	2.5286	1.7714		3.0938	2.4628	2.7630	3.8845
H16	2.6266	3.6905	3.7904	2.9556	2.1890	1.1058	2.1458	4.1785	4.5336	4.7672	4.1824	2.7502	3.8678	2.4652	3.0938		1.7773	3.0894	2.5085
H17	3.4209	4.3417	4.2077	3.5644	2.1828	1.1084	2.1702	5.1527	4.9020	5.2849	4.1251	3.8797	4.3455	2.5102	2.4628	1.7773		2.5984	2.4490
H18	2.1448	2.6175	2.9166	3.3774	2.8565	2.2105	1.1084	3.6606	2.6723	3.9589	2.5964	3.9055	4.3098	3.8810	2.7630	3.0894	2.5984		1.7893
H19	2.0612	3.3298	4.0757	4.1868	3.5528	2.1849	1.1028	4.0676	3.5855	5.1208	4.1310	4.2898	5.2499	4.3466	3.8845	2.5085	2.4490	1.7893

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.765	O1	C2	H8	102.724
O1	C2	H9	109.767	O1	C7	C6	110.520
O1	C7	H18	111.041	O1	C7	H19	104.888
C2	O1	C7	116.036	C2	C3	C4	114.930
C2	C3	H10	107.102	C2	C3	H11	110.118
C3	C2	H8	110.466	C3	C2	H9	109.715
C3	C4	C5	113.290	C3	C4	H12	110.054
C3	C4	H13	108.462	C4	C3	H10	109.951
C4	C3	H11	108.510	C4	C5	C6	115.607
C4	C5	H14	108.995	C4	C5	H15	108.166
C5	C4	H12	110.049	C5	C4	H13	108.009
C5	C6	C7	115.229	C5	C6	H16	109.683
C5	C6	H17	109.058	C6	C5	H14	108.324
C6	C5	H15	109.205	C6	C7	H18	111.892
C6	C7	H19	110.206	C7	C6	H16	107.028
C7	C6	H17	108.737	H8	C2	H9	107.990
H10	C3	H11	105.849	H12	C4	H13	106.731
H14	C5	H15	106.138	H16	C6	H17	106.768
H18	C7	H19	108.035

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.469
2	C	-0.006
3	C	-0.238
4	C	-0.198
5	C	-0.207
6	C	-0.199
7	C	-0.022
8	H	0.130
9	H	0.104
10	H	0.112
11	H	0.112
12	H	0.120
13	H	0.103
14	H	0.106
15	H	0.101
16	H	0.124
17	H	0.099
18	H	0.102
19	H	0.126

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

	x	y	z	Total
	0.330	1.070	1.156	1.609
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.056	-2.360	-0.583
y	-2.360	-46.283	-2.178
z	-0.583	-2.178	-45.454

Traceless
	x	y	z
x	2.813	-2.360	-0.583
y	-2.360	-2.028	-2.178
z	-0.583	-2.178	-0.785

Polar
3z²-r²	-1.570
x²-y²	3.227
xy	-2.360
xz	-0.583
yz	-2.178

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

	x	y	z
x	10.945	-0.509	0.006
y	-0.509	10.009	-0.159
z	0.006	-0.159	8.725

<r²> (average value of r²) Å²

<r²>	219.422
(<r²>)^1/2	14.813

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: BLYP/6-31G

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

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)