CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-310.659338
Energy at 298.15K
HF Energy	-310.659338
Nuclear repulsion energy	333.066622

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3022	2973	101.54
2	A	3018	2969	33.29
3	A	3014	2964	14.83
4	A	3002	2952	26.92
5	A	3001	2951	73.65
6	A	2997	2948	24.76
7	A	2972	2923	15.55
8	A	2966	2917	21.90
9	A	2964	2915	34.19
10	A	2951	2902	22.20
11	A	2928	2880	45.07
12	A	2900	2852	85.65
13	A	1488	1463	4.84
14	A	1477	1453	3.00
15	A	1470	1446	4.78
16	A	1465	1441	4.35
17	A	1461	1437	3.80
18	A	1450	1426	2.30
19	A	1389	1366	6.01
20	A	1370	1348	13.54
21	A	1365	1343	1.41
22	A	1357	1335	3.55
23	A	1351	1329	1.29
24	A	1328	1306	0.13
25	A	1299	1278	2.14
26	A	1286	1265	8.70
27	A	1259	1238	2.25
28	A	1239	1219	16.60
29	A	1211	1191	1.72
30	A	1177	1158	3.94
31	A	1140	1121	86.79
32	A	1107	1089	31.46
33	A	1097	1079	7.07
34	A	1030	1013	4.45
35	A	1008	992	6.59
36	A	993	976	13.63
37	A	965	950	9.58
38	A	887	872	2.74
39	A	886	871	0.90
40	A	841	828	1.76
41	A	813	800	4.33
42	A	798	785	5.64
43	A	746	733	1.12
44	A	554	544	4.89
45	A	489	481	2.06
46	A	404	397	1.41
47	A	347	342	0.59
48	A	314	309	0.12
49	A	267	262	1.99
50	A	186	183	1.98
51	A	133	131	2.06

Unscaled Zero Point Vibrational Energy (zpe) 37590.8 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 36970.6 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 PBEPBEultrafine/6-31G*

A	B	C
0.10956	0.09969	0.05990

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.798	-1.208	-0.496
C2	-1.702	-0.209	-0.032
C3	-1.062	1.124	0.408
C4	0.195	1.525	-0.386
C5	1.476	0.841	0.129
C6	1.553	-0.677	-0.101
C7	0.321	-1.468	0.355
H8	-2.370	-0.037	-0.895
H9	-2.331	-0.607	0.796
H10	-1.841	1.905	0.320
H11	-0.801	1.085	1.483
H12	0.052	1.307	-1.461
H13	0.332	2.619	-0.303
H14	2.358	1.314	-0.342
H15	1.563	1.048	1.215
H16	1.684	-0.885	-1.180
H17	2.450	-1.081	0.409
H18	0.076	-1.263	1.419
H19	0.525	-2.552	0.270

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4250	2.5151	2.9107	3.1240	2.4426	1.4291	2.0007	2.0927	3.3835	3.0291	2.8253	3.9959	4.0430	3.6871	2.5952	3.3738	2.1051	2.0352
C2	1.4250		1.5425	2.5945	3.3506	3.2895	2.4141	1.1046	1.1133	2.1479	2.1872	2.7231	3.4945	4.3472	3.7146	3.6387	4.2651	2.5257	3.2467
C3	2.5151	1.5425		1.5404	2.5693	3.2163	2.9386	2.1806	2.1800	1.1066	1.1072	2.1840	2.1653	3.5068	2.7478	3.7551	4.1466	2.8312	4.0062
C4	2.9107	2.5945	1.5404		1.5414	2.6033	3.0865	3.0460	3.5100	2.1878	2.1629	1.1067	1.1057	2.1739	2.1596	2.9425	3.5367	3.3238	4.1429
C5	3.1240	3.3506	2.5693	1.5414		1.5369	2.5914	4.0755	4.1265	3.4887	2.6598	2.1856	2.1587	1.1063	1.1090	2.1760	2.1720	2.8367	3.5258
C6	2.4426	3.2895	3.2163	2.6033	1.5369		1.5338	4.0535	3.9869	4.2855	3.3400	2.8357	3.5212	2.1608	2.1703	1.1064	1.1077	2.1989	2.1701
C7	1.4291	2.4141	2.9386	3.0865	2.5914	1.5338		3.2942	2.8229	4.0070	3.0084	3.3276	4.1404	3.5177	2.9354	2.1340	2.1644	1.1109	1.1059
H8	2.0007	1.1046	2.1806	3.0460	4.0755	4.0535	3.2942		1.7849	2.3512	3.0623	2.8267	3.8351	4.9481	4.5934	4.1516	5.1009	3.5835	4.0081
H9	2.0927	1.1133	2.1800	3.5100	4.1265	3.9869	2.8229	1.7849		2.6031	2.3822	3.7990	4.3251	5.1928	4.2515	4.4835	4.8194	2.5715	3.4954
H10	3.3835	2.1479	1.1066	2.1878	3.4887	4.2855	4.0070	2.3512	2.6031		1.7631	2.6668	2.3707	4.2915	3.6226	4.7393	5.2281	3.8630	5.0465
H11	3.0291	2.1872	1.1072	2.1629	2.6598	3.3400	3.0084	3.0623	2.3822	1.7631		3.0734	2.6132	3.6549	2.3790	4.1409	4.0506	2.5075	4.0566
H12	2.8253	2.7231	2.1840	1.1067	2.1856	2.8357	3.3276	2.8267	3.7990	2.6668	3.0734		1.7727	2.5639	3.0848	2.7475	3.8667	3.8603	4.2559
H13	3.9959	3.4945	2.1653	1.1057	2.1587	3.5212	4.1404	3.8351	4.3251	2.3707	2.6132	1.7727		2.4104	2.5080	3.8570	4.3223	4.2551	5.2066
H14	4.0430	4.3472	3.5068	2.1739	1.1063	2.1608	3.5177	4.9481	5.1928	4.2915	3.6549	2.5639	2.4104		1.7682	2.4477	2.5111	3.8660	4.3216
H15	3.6871	3.7146	2.7478	2.1596	1.1090	2.1703	2.9354	4.5934	4.2515	3.6226	2.3790	3.0848	2.5080	1.7682		3.0806	2.4430	2.7559	3.8641
H16	2.5952	3.6387	3.7551	2.9425	2.1760	1.1064	2.1340	4.1516	4.4835	4.7393	4.1409	2.7475	3.8570	2.4477	3.0806		1.7749	3.0793	2.4950
H17	3.3738	4.2651	4.1466	3.5367	2.1720	1.1077	2.1644	5.1009	4.8194	5.2281	4.0506	3.8667	4.3223	2.5111	2.4430	1.7749		2.5856	2.4263
H18	2.1051	2.5257	2.8312	3.3238	2.8367	2.1989	1.1109	3.5835	2.5715	3.8630	2.5075	3.8603	4.2551	3.8660	2.7559	3.0793	2.5856		1.7836
H19	2.0352	3.2467	4.0062	4.1429	3.5258	2.1701	1.1059	4.0081	3.4954	5.0465	4.0566	4.2559	5.2066	4.3216	3.8641	2.4950	2.4263	1.7836

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.836	O1	C2	H8	103.825
O1	C2	H9	110.466	O1	C7	C6	111.008
O1	C7	H18	111.332	O1	C7	H19	106.100
C2	O1	C7	115.524	C2	C3	C4	114.616
C2	C3	H10	107.208	C2	C3	H11	110.193
C3	C2	H8	109.826	C3	C2	H9	109.278
C3	C4	C5	112.963	C3	C4	H12	110.110
C3	C4	H13	108.716	C4	C3	H10	110.412
C4	C3	H11	108.455	C4	C5	C6	115.491
C4	C5	H14	109.280	C4	C5	H15	108.026
C5	C4	H12	110.171	C5	C4	H13	108.145
C5	C6	C7	115.107	C5	C6	H16	109.742
C5	C6	H17	109.349	C6	C5	H14	108.566
C6	C5	H15	109.148	C6	C7	H18	111.497
C6	C7	H19	109.531	C7	C6	H16	106.738
C7	C6	H17	108.980	H8	C2	H9	107.179
H10	C3	H11	105.582	H12	C4	H13	106.498
H14	C5	H15	105.908	H16	C6	H17	106.567
H18	C7	H19	107.141

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.418
2	C	-0.069
3	C	-0.326
4	C	-0.281
5	C	-0.291
6	C	-0.288
7	C	-0.083
8	H	0.154
9	H	0.131
10	H	0.152
11	H	0.148
12	H	0.156
13	H	0.145
14	H	0.147
15	H	0.141
16	H	0.158
17	H	0.139
18	H	0.131
19	H	0.152

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

	x	y	z	Total
	0.323	0.816	0.881	1.244
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.337	-2.057	-0.495
y	-2.057	-45.146	-1.610
z	-0.495	-1.610	-44.801

Traceless
	x	y	z
x	1.636	-2.057	-0.495
y	-2.057	-1.076	-1.610
z	-0.495	-1.610	-0.560

Polar
3z²-r²	-1.119
x²-y²	1.808
xy	-2.057
xz	-0.495
yz	-1.610

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

	x	y	z
x	10.850	-0.430	-0.055
y	-0.430	10.161	-0.188
z	-0.055	-0.188	8.771

<r²> (average value of r²) Å²

<r²>	213.725
(<r²>)^1/2	14.619

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)