CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-310.780622
Energy at 298.15K
HF Energy	-310.780622
Nuclear repulsion energy	333.799579

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3006	2970	78.45
2	A	3001	2965	47.54
3	A	2996	2960	20.50
4	A	2987	2951	66.95
5	A	2986	2950	25.51
6	A	2982	2946	20.52
7	A	2957	2921	22.20
8	A	2955	2920	21.78
9	A	2950	2914	22.24
10	A	2936	2901	20.90
11	A	2917	2881	43.25
12	A	2890	2855	84.30
13	A	1454	1437	6.42
14	A	1446	1428	4.67
15	A	1435	1417	6.82
16	A	1433	1415	5.54
17	A	1428	1411	4.43
18	A	1416	1399	3.55
19	A	1362	1346	3.10
20	A	1348	1331	5.03
21	A	1339	1323	2.51
22	A	1334	1318	1.53
23	A	1329	1312	0.28
24	A	1314	1298	0.10
25	A	1282	1266	2.98
26	A	1268	1252	6.75
27	A	1241	1226	3.04
28	A	1223	1208	13.04
29	A	1196	1182	1.59
30	A	1160	1146	4.26
31	A	1120	1106	68.04
32	A	1092	1079	25.17
33	A	1086	1073	26.84
34	A	1020	1008	7.03
35	A	997	985	6.10
36	A	981	969	14.69
37	A	954	942	13.37
38	A	878	867	1.28
39	A	875	865	2.07
40	A	833	823	1.73
41	A	802	792	5.25
42	A	789	780	6.25
43	A	736	728	1.16
44	A	549	543	5.15
45	A	480	474	2.02
46	A	400	395	1.34
47	A	342	338	0.51
48	A	307	303	0.16
49	A	264	260	1.76
50	A	183	181	1.97
51	A	124	123	1.98

Unscaled Zero Point Vibrational Energy (zpe) 37190.0 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 36740.0 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 PBEPBE/Def2TZVPP

A	B	C
0.11013	0.09997	0.06007

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.822	-1.201	-0.487
C2	-1.705	-0.178	-0.036
C3	-1.038	1.134	0.408
C4	0.220	1.520	-0.383
C5	1.487	0.817	0.128
C6	1.539	-0.696	-0.105
C7	0.301	-1.470	0.353
H8	-2.361	0.009	-0.899
H9	-2.344	-0.560	0.786
H10	-1.801	1.925	0.324
H11	-0.777	1.085	1.478
H12	0.074	1.308	-1.455
H13	0.371	2.607	-0.298
H14	2.372	1.276	-0.340
H15	1.577	1.022	1.210
H16	1.668	-0.905	-1.179
H17	2.424	-1.114	0.404
H18	0.062	-1.263	1.413
H19	0.492	-2.551	0.268

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4251	2.5096	2.9153	3.1277	2.4441	1.4284	2.0002	2.0849	3.3744	3.0142	2.8342	3.9950	4.0445	3.6842	2.6013	3.3673	2.0971	2.0302
C2	1.4251		1.5368	2.5905	3.3479	3.2859	2.4181	1.1003	1.1084	2.1354	2.1781	2.7184	3.4840	4.3398	3.7098	3.6355	4.2569	2.5301	3.2487
C3	2.5096	1.5368		1.5358	2.5605	3.2021	2.9288	2.1728	2.1720	1.1020	1.1023	2.1769	2.1579	3.4948	2.7379	3.7416	4.1281	2.8227	3.9929
C4	2.9153	2.5905	1.5358		1.5366	2.5942	3.0804	3.0344	3.5026	2.1794	2.1557	1.1024	1.1010	2.1667	2.1513	2.9344	3.5238	3.3163	4.1323
C5	3.1277	3.3479	2.5605	1.5366		1.5323	2.5860	4.0636	4.1237	3.4753	2.6494	2.1783	2.1521	1.1017	1.1044	2.1696	2.1643	2.8298	3.5153
C6	2.4441	3.2859	3.2021	2.5942	1.5323		1.5292	4.0415	3.9855	4.2673	3.3225	2.8261	3.5093	2.1541	2.1634	1.1023	1.1032	2.1917	2.1623
C7	1.4284	2.4181	2.9288	3.0804	2.5860	1.5292		3.2927	2.8304	3.9933	2.9925	3.3223	4.1296	3.5083	2.9273	2.1294	2.1528	1.1064	1.1014
H8	2.0002	1.1003	2.1728	3.0344	4.0636	4.0415	3.2927		1.7790	2.3409	3.0517	2.8148	3.8175	4.9312	4.5801	4.1406	5.0846	3.5829	4.0071
H9	2.0849	1.1084	2.1720	3.5026	4.1237	3.9855	2.8304	1.7790		2.5854	2.3745	3.7894	4.3106	5.1848	4.2489	4.4805	4.8148	2.5839	3.5033
H10	3.3744	2.1354	1.1020	2.1794	3.4753	4.2673	3.9933	2.3409	2.5854		1.7562	2.6579	2.3606	4.2758	3.6072	4.7227	5.2052	3.8499	5.0298
H11	3.0142	2.1781	1.1023	2.1557	2.6494	3.3225	2.9925	3.0517	2.3745	1.7562		3.0621	2.6060	3.6417	2.3702	4.1226	4.0292	2.4942	4.0367
H12	2.8342	2.7184	2.1769	1.1024	2.1783	2.8261	3.3223	2.8148	3.7894	2.6579	3.0621		1.7651	2.5547	3.0731	2.7411	3.8531	3.8520	4.2472
H13	3.9950	3.4840	2.1579	1.1010	2.1521	3.5093	4.1296	3.8175	4.3106	2.3606	2.6060	1.7651		2.4042	2.4986	3.8462	4.3078	4.2431	5.1912
H14	4.0445	4.3398	3.4948	2.1667	1.1017	2.1541	3.5083	4.9312	5.1848	4.2758	3.6417	2.5547	2.4042		1.7609	2.4401	2.5037	3.8543	4.3073
H15	3.6842	3.7098	2.7379	2.1513	1.1044	2.1634	2.9273	4.5801	4.2489	3.6072	2.3702	3.0731	2.4986	1.7609		3.0702	2.4346	2.7485	3.8510
H16	2.6013	3.6355	3.7416	2.9344	2.1696	1.1023	2.1294	4.1406	4.4805	4.7227	4.1226	2.7411	3.8462	2.4401	3.0702		1.7670	3.0703	2.4878
H17	3.3673	4.2569	4.1281	3.5238	2.1643	1.1032	2.1528	5.0846	4.8148	5.2052	4.0292	3.8531	4.3078	2.5037	2.4346	1.7670		2.5723	2.4118
H18	2.0971	2.5301	2.8227	3.3163	2.8298	2.1917	1.1064	3.5829	2.5839	3.8499	2.4942	3.8520	4.2431	3.8543	2.7485	3.0703	2.5723		1.7764
H19	2.0302	3.2487	3.9929	4.1323	3.5153	2.1623	1.1014	4.0071	3.5033	5.0298	4.0367	4.2472	5.1912	4.3073	3.8510	2.4878	2.4118	1.7764

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.789	O1	C2	H8	104.016
O1	C2	H9	110.133	O1	C7	C6	111.410
O1	C7	H18	111.013	O1	C7	H19	106.019
C2	O1	C7	115.868	C2	C3	C4	114.942
C2	C3	H10	106.885	C2	C3	H11	110.157
C3	C2	H8	109.860	C3	C2	H9	109.323
C3	C4	C5	112.900	C3	C4	H12	110.122
C3	C4	H13	108.727	C4	C3	H10	110.342
C4	C3	H11	108.485	C4	C5	C6	115.408
C4	C5	H14	109.313	C4	C5	H15	107.972
C5	C4	H12	110.171	C5	C4	H13	108.224
C5	C6	C7	115.278	C5	C6	H16	109.802
C5	C6	H17	109.331	C6	C5	H14	108.626
C6	C5	H15	109.191	C6	C7	H18	111.512
C6	C7	H19	109.491	C7	C6	H16	106.917
C7	C6	H17	108.651	H8	C2	H9	107.312
H10	C3	H11	105.630	H12	C4	H13	106.462
H14	C5	H15	105.917	H16	C6	H17	106.486
H18	C7	H19	107.146

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.270
2	C	-0.007
3	C	-0.123
4	C	-0.096
5	C	-0.116
6	C	-0.085
7	C	-0.010
8	H	0.075
9	H	0.055
10	H	0.066
11	H	0.056
12	H	0.052
13	H	0.066
14	H	0.062
15	H	0.046
16	H	0.055
17	H	0.049
18	H	0.044
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
	0.388	0.846	0.878	1.280
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.460	-2.117	-0.520
y	-2.117	-46.094	-1.644
z	-0.520	-1.644	-45.742

Traceless
	x	y	z
x	1.458	-2.117	-0.520
y	-2.117	-0.993	-1.644
z	-0.520	-1.644	-0.466

Polar
3z²-r²	-0.931
x²-y²	1.634
xy	-2.117
xz	-0.520
yz	-1.644

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

	x	y	z
x	12.571	-0.391	-0.119
y	-0.391	11.837	-0.189
z	-0.119	-0.189	10.157

<r²> (average value of r²) Å²

<r²>	213.630
(<r²>)^1/2	14.616

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)