CCCBDB calculation results Page

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

Energy calculated at BLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-311.030828
Energy at 298.15K
HF Energy	-311.030828
Nuclear repulsion energy	331.580994

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2990	2980	67.34
2	A	2977	2967	88.91
3	A	2975	2964	17.32
4	A	2969	2959	75.74
5	A	2963	2952	15.30
6	A	2958	2948	43.64
7	A	2941	2931	21.77
8	A	2939	2929	26.42
9	A	2932	2922	27.44
10	A	2920	2910	18.58
11	A	2907	2897	40.87
12	A	2882	2873	85.41
13	A	1472	1467	5.12
14	A	1464	1459	3.24
15	A	1456	1451	4.61
16	A	1454	1449	4.22
17	A	1450	1445	2.87
18	A	1437	1432	2.86
19	A	1372	1367	4.63
20	A	1359	1354	7.16
21	A	1348	1344	2.33
22	A	1346	1342	0.13
23	A	1338	1334	0.90
24	A	1331	1327	0.01
25	A	1287	1282	2.43
26	A	1275	1270	4.05
27	A	1245	1241	2.25
28	A	1228	1224	10.55
29	A	1203	1199	1.12
30	A	1167	1163	2.75
31	A	1113	1109	15.83
32	A	1065	1061	37.05
33	A	1060	1056	60.69
34	A	1011	1008	0.38
35	A	994	991	12.01
36	A	957	953	23.40
37	A	945	942	21.57
38	A	880	877	0.37
39	A	864	861	2.47
40	A	812	809	2.49
41	A	799	796	2.07
42	A	779	776	9.93
43	A	721	718	1.95
44	A	549	548	5.81
45	A	489	487	1.93
46	A	396	395	1.26
47	A	340	339	0.48
48	A	312	311	0.17
49	A	268	267	2.11
50	A	181	180	2.23
51	A	123	123	2.08

Unscaled Zero Point Vibrational Energy (zpe) 37118.7 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 36992.5 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 BLYP/aug-cc-pVTZ

A	B	C
0.10820	0.09871	0.05897

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.800	-1.235	-0.483
C2	-1.716	-0.218	-0.034
C3	-1.080	1.123	0.402
C4	0.186	1.541	-0.380
C5	1.476	0.858	0.132
C6	1.567	-0.663	-0.110
C7	0.350	-1.480	0.354
H8	-2.372	-0.059	-0.899
H9	-2.339	-0.613	0.788
H10	-1.859	1.893	0.297
H11	-0.836	1.092	1.474
H12	0.051	1.340	-1.453
H13	0.314	2.628	-0.281
H14	2.347	1.337	-0.337
H15	1.564	1.058	1.212
H16	1.701	-0.863	-1.183
H17	2.463	-1.056	0.397
H18	0.112	-1.290	1.414
H19	0.565	-2.552	0.252

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4405	2.5342	2.9475	3.1515	2.4632	1.4425	2.0066	2.0903	3.3926	3.0406	2.8800	4.0251	4.0663	3.7034	2.6233	3.3837	2.1047	2.0344
C2	1.4405		1.5469	2.6135	3.3719	3.3140	2.4519	1.0970	1.1049	2.1409	2.1831	2.7499	3.5041	4.3605	3.7335	3.6620	4.2838	2.5665	3.2765
C3	2.5342	1.5469		1.5461	2.5839	3.2347	2.9710	2.1816	2.1790	1.0998	1.0996	2.1840	2.1621	3.5124	2.7663	3.7672	4.1598	2.8756	4.0299
C4	2.9475	2.6135	1.5461		1.5470	2.6157	3.1139	3.0611	3.5186	2.1826	2.1641	1.0998	1.0989	2.1709	2.1605	2.9526	3.5404	3.3529	4.1596
C5	3.1515	3.3719	2.5839	1.5470		1.5427	2.6044	4.0871	4.1403	3.4956	2.6830	2.1850	2.1577	1.0994	1.1018	2.1766	2.1695	2.8490	3.5315
C6	2.4632	3.3140	3.2347	2.6157	1.5427		1.5375	4.0622	4.0078	4.2939	3.3710	2.8490	3.5263	2.1591	2.1701	1.0997	1.1013	2.1981	2.1687
C7	1.4425	2.4519	2.9710	3.1139	2.6044	1.5375		3.3159	2.8578	4.0324	3.0463	3.3627	4.1574	3.5219	2.9420	2.1373	2.1558	1.1030	1.0981
H8	2.0066	1.0970	2.1816	3.0611	4.0871	4.0622	3.3159		1.7767	2.3456	3.0524	2.8518	3.8488	4.9524	4.6037	4.1606	5.1034	3.6100	4.0207
H9	2.0903	1.1049	2.1790	3.5186	4.1403	4.0078	2.8578	1.7767		2.5984	2.3745	3.8144	4.3226	5.1983	4.2666	4.5016	4.8376	2.6177	3.5323
H10	3.3926	2.1409	1.0998	2.1826	3.4956	4.2939	4.0324	2.3456	2.5984		1.7532	2.6488	2.3655	4.2895	3.6405	4.7386	5.2331	3.9068	5.0633
H11	3.0406	2.1831	1.0996	2.1641	2.6830	3.3710	3.0463	3.0524	2.3745	1.7532		3.0684	2.5998	3.6698	2.4144	4.1610	4.0813	2.5649	4.0914
H12	2.8800	2.7499	2.1840	1.0998	2.1850	2.8490	3.3627	2.8518	3.8144	2.6488	3.0684		1.7613	2.5524	3.0773	2.7652	3.8703	3.8911	4.2805
H13	4.0251	3.5041	2.1621	1.0989	2.1577	3.5263	4.1574	3.8488	4.3226	2.3655	2.5998	1.7613		2.4090	2.5014	3.8630	4.3188	4.2740	5.2140
H14	4.0663	4.3605	3.5124	2.1709	1.0994	2.1591	3.5219	4.9524	5.1983	4.2895	3.6698	2.5524	2.4090		1.7576	2.4434	2.5059	3.8684	4.3186
H15	3.7034	3.7335	2.7663	2.1605	1.1018	2.1701	2.9420	4.6037	4.2666	3.6405	2.4144	3.0773	2.5014	1.7576		3.0726	2.4375	2.7687	3.8671
H16	2.6233	3.6620	3.7672	2.9526	2.1766	1.0997	2.1373	4.1606	4.5016	4.7386	4.1610	2.7652	3.8630	2.4434	3.0726		1.7642	3.0741	2.4910
H17	3.3837	4.2838	4.1598	3.5404	2.1695	1.1013	2.1558	5.1034	4.8376	5.2331	4.0813	3.8703	4.3188	2.5059	2.4375	1.7642		2.5725	2.4212
H18	2.1047	2.5665	2.8756	3.3529	2.8490	2.1981	1.1030	3.6100	2.6177	3.9068	2.5649	3.8911	4.2740	3.8684	2.7687	3.0741	2.5725		1.7741
H19	2.0344	3.2765	4.0299	4.1596	3.5315	2.1687	1.0981	4.0207	3.5323	5.0633	4.0914	4.2805	5.2140	4.3186	3.8671	2.4910	2.4212	1.7741

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	116.010	O1	C2	H8	103.693
O1	C2	H9	109.715	O1	C7	C6	111.452
O1	C7	H18	110.846	O1	C7	H19	105.603
C2	O1	C7	116.527	C2	C3	C4	115.340
C2	C3	H10	106.755	C2	C3	H11	110.006
C3	C2	H8	110.046	C3	C2	H9	109.384
C3	C4	C5	113.310	C3	C4	H12	110.119
C3	C4	H13	108.474	C4	C3	H10	110.009
C4	C3	H11	108.586	C4	C5	C6	115.680
C4	C5	H14	109.058	C4	C5	H15	108.119
C5	C4	H12	110.132	C5	C4	H13	108.074
C5	C6	C7	115.457	C5	C6	H16	109.781
C5	C6	H17	109.134	C6	C5	H14	108.441
C6	C5	H15	109.147	C6	C7	H18	111.642
C6	C7	H19	109.615	C7	C6	H16	107.104
C7	C6	H17	108.432	H8	C2	H9	107.588
H10	C3	H11	105.716	H12	C4	H13	106.465
H14	C5	H15	105.966	H16	C6	H17	106.558
H18	C7	H19	107.418

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.638
2	C	-0.149
3	C	-0.128
4	C	-0.244
5	C	-0.107
6	C	-0.212
7	C	-0.076
8	H	0.202
9	H	0.181
10	H	0.150
11	H	0.095
12	H	0.147
13	H	0.037
14	H	0.139
15	H	0.110
16	H	0.079
17	H	0.093
18	H	0.185
19	H	0.138

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

	x	y	z	Total
	0.404	0.926	0.935	1.377
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.946	-2.189	-0.539
y	-2.189	-46.951	-1.794
z	-0.539	-1.794	-46.403

Traceless
	x	y	z
x	1.731	-2.189	-0.539
y	-2.189	-1.277	-1.794
z	-0.539	-1.794	-0.454

Polar
3z²-r²	-0.908
x²-y²	2.006
xy	-2.189
xz	-0.539
yz	-1.794

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

	x	y	z
x	13.110	-0.379	-0.113
y	-0.379	12.369	-0.156
z	-0.113	-0.156	10.633

<r²> (average value of r²) Å²

<r²>	216.941
(<r²>)^1/2	14.729

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: BLYP/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: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)