CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-310.987300
Energy at 298.15K
HF Energy	-310.987300
Nuclear repulsion energy	335.422392

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	2963	89.86
2	A	3119	2959	46.08
3	A	3114	2954	8.38
4	A	3108	2948	72.57
5	A	3102	2942	43.09
6	A	3096	2937	26.42
7	A	3068	2910	17.80
8	A	3066	2909	19.03
9	A	3060	2903	45.06
10	A	3048	2891	23.72
11	A	3025	2869	45.41
12	A	3010	2855	76.30
13	A	1557	1476	6.84
14	A	1537	1458	2.43
15	A	1535	1456	4.29
16	A	1528	1450	7.14
17	A	1523	1444	3.71
18	A	1514	1436	2.10
19	A	1456	1381	7.28
20	A	1436	1362	15.88
21	A	1434	1360	0.72
22	A	1423	1350	2.61
23	A	1417	1344	0.45
24	A	1393	1321	0.11
25	A	1358	1288	7.86
26	A	1345	1276	13.42
27	A	1319	1251	4.97
28	A	1298	1231	21.54
29	A	1269	1203	2.44
30	A	1239	1175	4.93
31	A	1216	1153	110.54
32	A	1161	1101	12.09
33	A	1138	1079	3.20
34	A	1070	1014	2.81
35	A	1055	1001	9.57
36	A	1044	990	13.04
37	A	1010	958	6.69
38	A	926	879	2.42
39	A	924	876	1.52
40	A	879	834	2.93
41	A	852	808	3.94
42	A	830	787	5.11
43	A	774	734	1.04
44	A	580	550	6.11
45	A	520	493	1.94
46	A	428	406	1.79
47	A	366	348	0.66
48	A	329	312	0.18
49	A	281	266	2.33
50	A	200	189	2.20
51	A	132	126	2.73

Unscaled Zero Point Vibrational Energy (zpe) 39116.7 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 37102.2 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 wB97X-D/6-31G*

A	B	C
0.11127	0.10088	0.06071

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.784	-1.195	-0.489
C2	-1.692	-0.218	-0.036
C3	-1.064	1.111	0.409
C4	0.186	1.515	-0.385
C5	1.466	0.843	0.131
C6	1.549	-0.669	-0.101
C7	0.322	-1.458	0.350
H8	-2.353	-0.045	-0.892
H9	-2.312	-0.621	0.782
H10	-1.837	1.883	0.320
H11	-0.803	1.068	1.475
H12	0.044	1.290	-1.450
H13	0.317	2.600	-0.306
H14	2.336	1.315	-0.340
H15	1.551	1.048	1.208
H16	1.682	-0.870	-1.171
H17	2.437	-1.065	0.410
H18	0.081	-1.251	1.405
H19	0.526	-2.531	0.267

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4094	2.4907	2.8802	3.0983	2.4234	1.4129	1.9869	2.0692	3.3531	2.9973	2.7900	3.9563	4.0078	3.6561	2.5792	3.3465	2.0830	2.0174
C2	1.4094		1.5356	2.5787	3.3355	3.2735	2.3964	1.0947	1.1026	2.1360	2.1743	2.6992	3.4714	4.3213	3.6974	3.6195	4.2386	2.5075	3.2188
C3	2.4907	1.5356		1.5344	2.5587	3.2021	2.9186	2.1654	2.1668	1.0970	1.0980	2.1710	2.1530	3.4876	2.7350	3.7363	4.1214	2.8071	3.9757
C4	2.8802	2.5787	1.5344		1.5350	2.5897	3.0646	3.0221	3.4870	2.1740	2.1532	1.0974	1.0964	2.1604	2.1492	2.9231	3.5147	3.2962	4.1117
C5	3.0983	3.3355	2.5587	1.5350		1.5311	2.5781	4.0515	4.1031	3.4683	2.6470	2.1725	2.1449	1.0969	1.0996	2.1623	2.1586	2.8153	3.5047
C6	2.4234	3.2735	3.2021	2.5897	1.5311		1.5273	4.0302	3.9612	4.2614	3.3221	2.8144	3.4996	2.1476	2.1586	1.0971	1.0980	2.1828	2.1568
C7	1.4129	2.3964	2.9186	3.0646	2.5781	1.5273		3.2699	2.7969	3.9779	2.9853	3.2961	4.1105	3.4961	2.9197	2.1236	2.1518	1.1015	1.0957
H8	1.9869	1.0947	2.1654	3.0221	4.0515	4.0302	3.2699		1.7707	2.3348	3.0398	2.7995	3.8034	4.9137	4.5656	4.1281	5.0672	3.5570	3.9760
H9	2.0692	1.1026	2.1668	3.4870	4.1031	3.9612	2.7969	1.7707		2.5901	2.3682	3.7658	4.2974	5.1588	4.2296	4.4530	4.7838	2.5512	3.4589
H10	3.3531	2.1360	1.0970	2.1740	3.4683	4.2614	3.9779	2.3348	2.5901		1.7510	2.6503	2.3551	4.2637	3.6012	4.7109	5.1931	3.8315	5.0070
H11	2.9973	2.1743	1.0980	2.1532	2.6470	3.3221	2.9853	3.0398	2.3682	1.7510		3.0529	2.6024	3.6350	2.3700	4.1156	4.0230	2.4835	4.0225
H12	2.7900	2.6992	2.1710	1.0974	2.1725	2.8144	3.2961	2.7995	3.7658	2.6503	3.0529		1.7606	2.5471	3.0647	2.7252	3.8379	3.8219	4.2162
H13	3.9563	3.4714	2.1530	1.0964	2.1449	3.4996	4.1105	3.8034	4.2974	2.3551	2.6024	1.7606		2.3941	2.4951	3.8284	4.2944	4.2211	5.1672
H14	4.0078	4.3213	3.4876	2.1604	1.0969	2.1476	3.4961	4.9137	5.1588	4.2637	3.6350	2.5471	2.3941		1.7559	2.4280	2.4976	3.8367	4.2943
H15	3.6561	3.6974	2.7350	2.1492	1.0996	2.1586	2.9197	4.5656	4.2296	3.6012	2.3700	3.0647	2.4951	1.7559		3.0587	2.4260	2.7366	3.8401
H16	2.5792	3.6195	3.7363	2.9231	2.1623	1.0971	2.1236	4.1281	4.4530	4.7109	4.1156	2.7252	3.8284	2.4280	3.0587		1.7628	3.0572	2.4827
H17	3.3465	4.2386	4.1214	3.5147	2.1586	1.0980	2.1518	5.0672	4.7838	5.1931	4.0230	3.8379	4.2944	2.4976	2.4260	1.7628		2.5643	2.4129
H18	2.0830	2.5075	2.8071	3.2962	2.8153	2.1828	1.1015	3.5570	2.5512	3.8315	2.4835	3.8219	4.2211	3.8367	2.7366	3.0572	2.5643		1.7692
H19	2.0174	3.2188	3.9757	4.1117	3.5047	2.1568	1.0957	3.9760	3.4589	5.0070	4.0225	4.2162	5.1672	4.2943	3.8401	2.4827	2.4129	1.7692

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.433	O1	C2	H8	104.312
O1	C2	H9	110.325	O1	C7	C6	110.962
O1	C7	H18	111.276	O1	C7	H19	106.382
C2	O1	C7	116.228	C2	C3	C4	114.277
C2	C3	H10	107.282	C2	C3	H11	110.187
C3	C2	H8	109.679	C3	C2	H9	109.334
C3	C4	C5	112.948	C3	C4	H12	110.051
C3	C4	H13	108.706	C4	C3	H10	110.308
C4	C3	H11	108.628	C4	C5	C6	115.263
C4	C5	H14	109.210	C4	C5	H15	108.191
C5	C4	H12	110.127	C5	C4	H13	108.045
C5	C6	C7	114.909	C5	C6	H16	109.617
C5	C6	H17	109.270	C6	C5	H14	108.477
C6	C5	H15	109.176	C6	C7	H18	111.231
C6	C7	H19	109.528	C7	C6	H16	106.883
C7	C6	H17	109.000	H8	C2	H9	107.385
H10	C3	H11	105.826	H12	C4	H13	106.741
H14	C5	H15	106.145	H16	C6	H17	106.846
H18	C7	H19	107.263

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.481
2	C	-0.051
3	C	-0.348
4	C	-0.297
5	C	-0.306
6	C	-0.306
7	C	-0.065
8	H	0.164
9	H	0.140
10	H	0.163
11	H	0.153
12	H	0.164
13	H	0.155
14	H	0.157
15	H	0.145
16	H	0.166
17	H	0.149
18	H	0.134
19	H	0.164

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

	x	y	z	Total
	0.312	0.843	0.972	1.324
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.965	-2.165	-0.548
y	-2.165	-44.992	-1.780
z	-0.548	-1.780	-44.605

Traceless
	x	y	z
x	1.833	-2.165	-0.548
y	-2.165	-1.207	-1.780
z	-0.548	-1.780	-0.626

Polar
3z²-r²	-1.252
x²-y²	2.026
xy	-2.165
xz	-0.548
yz	-1.780

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

	x	y	z
x	10.281	-0.370	-0.045
y	-0.370	9.709	-0.173
z	-0.045	-0.173	8.555

<r²> (average value of r²) Å²

<r²>	211.044
(<r²>)^1/2	14.527

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: wB97X-D/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: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)