CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/Def2TZVPP

	hartrees
Energy at 0K	-310.780636
Energy at 298.15K
HF Energy	-310.780636
Nuclear repulsion energy	333.828304

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3005	3005	80.41
2	A	3001	3001	46.73
3	A	2996	2996	18.24
4	A	2986	2986	66.01
5	A	2986	2986	28.74
6	A	2981	2981	19.26
7	A	2957	2957	21.08
8	A	2954	2954	23.02
9	A	2950	2950	22.46
10	A	2937	2937	21.12
11	A	2916	2916	43.04
12	A	2890	2890	84.40
13	A	1454	1454	6.05
14	A	1446	1446	4.87
15	A	1436	1436	6.58
16	A	1433	1433	6.07
17	A	1428	1428	4.18
18	A	1416	1416	3.54
19	A	1362	1362	3.08
20	A	1348	1348	4.70
21	A	1340	1340	2.82
22	A	1335	1335	1.49
23	A	1329	1329	0.30
24	A	1314	1314	0.08
25	A	1281	1281	2.76
26	A	1268	1268	6.41
27	A	1242	1242	3.20
28	A	1223	1223	13.62
29	A	1197	1197	1.61
30	A	1159	1159	4.35
31	A	1120	1120	70.26
32	A	1093	1093	27.69
33	A	1086	1086	22.43
34	A	1021	1021	6.80
35	A	998	998	6.39
36	A	981	981	14.77
37	A	954	954	12.81
38	A	878	878	0.98
39	A	876	876	2.33
40	A	833	833	1.84
41	A	802	802	4.78
42	A	790	790	6.63
43	A	737	737	1.15
44	A	549	549	5.15
45	A	483	483	2.00
46	A	399	399	1.32
47	A	341	341	0.50
48	A	310	310	0.14
49	A	265	265	1.81
50	A	182	182	1.85
51	A	129	129	2.13

Unscaled Zero Point Vibrational Energy (zpe) 37198.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 37198.3 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/Def2TZVPP

A	B	C
0.11018	0.09996	0.06009

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

Geometric Data calculated at PBEPBEultrafine/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.824	-1.199	-0.487
C2	-1.706	-0.174	-0.038
C3	-1.036	1.135	0.409
C4	0.223	1.521	-0.382
C5	1.490	0.814	0.126
C6	1.536	-0.701	-0.106
C7	0.297	-1.469	0.355
H8	-2.357	0.017	-0.905
H9	-2.349	-0.554	0.780
H10	-1.796	1.928	0.329
H11	-0.774	1.081	1.479
H12	0.076	1.312	-1.454
H13	0.377	2.607	-0.293
H14	2.375	1.269	-0.345
H15	1.583	1.017	1.208
H16	1.662	-0.910	-1.180
H17	2.421	-1.121	0.401
H18	0.059	-1.256	1.414
H19	0.485	-2.551	0.275

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4252	2.5090	2.9165	3.1276	2.4426	1.4281	2.0008	2.0850	3.3751	3.0110	2.8381	3.9963	4.0435	3.6853	2.5976	3.3660	2.0971	2.0300
C2	1.4252		1.5366	2.5904	3.3487	3.2856	2.4178	1.1003	1.1084	2.1353	2.1780	2.7182	3.4839	4.3395	3.7135	3.6323	4.2575	2.5292	3.2481
C3	2.5090	1.5366		1.5360	2.5612	3.2012	2.9253	2.1730	2.1716	1.1020	1.1024	2.1770	2.1582	3.4956	2.7404	3.7401	4.1276	2.8150	3.9893
C4	2.9165	2.5904	1.5360		1.5367	2.5948	3.0796	3.0320	3.5032	2.1795	2.1562	1.1025	1.1010	2.1667	2.1516	2.9357	3.5242	3.3111	4.1326
C5	3.1276	3.3487	2.5612	1.5367		1.5324	2.5851	4.0614	4.1273	3.4758	2.6504	2.1785	2.1519	1.1017	1.1044	2.1701	2.1643	2.8267	3.5148
C6	2.4426	3.2856	3.2012	2.5948	1.5324		1.5289	4.0388	3.9878	4.2667	3.3198	2.8290	3.5099	2.1543	2.1628	1.1022	1.1032	2.1914	2.1624
C7	1.4281	2.4178	2.9253	3.0796	2.5851	1.5289		3.2924	2.8320	3.9902	2.9852	3.3253	4.1280	3.5077	2.9260	2.1290	2.1530	1.1064	1.1014
H8	2.0008	1.1003	2.1730	3.0320	4.0614	4.0388	3.2924		1.7791	2.3428	3.0526	2.8108	3.8158	4.9270	4.5815	4.1343	5.0828	3.5825	4.0077
H9	2.0850	1.1084	2.1716	3.5032	4.1273	3.9878	2.8320	1.7791		2.5828	2.3754	3.7893	4.3105	5.1874	4.2563	4.4791	4.8189	2.5869	3.5031
H10	3.3751	2.1353	1.1020	2.1795	3.4758	4.2667	3.9902	2.3428	2.5828		1.7562	2.6580	2.3608	4.2765	3.6088	4.7221	5.2046	3.8417	5.0268
H11	3.0110	2.1780	1.1024	2.1562	2.6504	3.3198	2.9852	3.0526	2.3754	1.7562		3.0624	2.6067	3.6438	2.3737	4.1197	4.0271	2.4820	4.0280
H12	2.8381	2.7182	2.1770	1.1025	2.1785	2.8290	3.3253	2.8108	3.7893	2.6580	3.0624		1.7650	2.5532	3.0734	2.7446	3.8554	3.8506	4.2526
H13	3.9963	3.4839	2.1582	1.1010	2.1519	3.5099	4.1280	3.8158	4.3105	2.3608	2.6067	1.7650		2.4050	2.4971	3.8487	4.3078	4.2360	5.1907
H14	4.0435	4.3395	3.4956	2.1667	1.1017	2.1543	3.5077	4.9270	5.1874	4.2765	3.6438	2.5532	2.4050		1.7609	2.4408	2.5040	3.8521	4.3075
H15	3.6853	3.7135	2.7404	2.1516	1.1044	2.1628	2.9260	4.5815	4.2563	3.6088	2.3737	3.0734	2.4971	1.7609		3.0700	2.4336	2.7452	3.8485
H16	2.5976	3.6323	3.7401	2.9357	2.1701	1.1022	2.1290	4.1343	4.4791	4.7221	4.1197	2.7446	3.8487	2.4408	3.0700		1.7671	3.0697	2.4894
H17	3.3660	4.2575	4.1276	3.5242	2.1643	1.1032	2.1530	5.0828	4.8189	5.2046	4.0271	3.8554	4.3078	2.5040	2.4336	1.7671		2.5742	2.4113
H18	2.0971	2.5292	2.8150	3.3111	2.8267	2.1914	1.1064	3.5825	2.5869	3.8417	2.4820	3.8506	4.2360	3.8521	2.7452	3.0697	2.5742		1.7765
H19	2.0300	3.2481	3.9893	4.1326	3.5148	2.1624	1.1014	4.0077	3.5031	5.0268	4.0280	4.2526	5.1907	4.3075	3.8485	2.4894	2.4113	1.7765

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.752	O1	C2	H8	104.053
O1	C2	H9	110.132	O1	C7	C6	111.343
O1	C7	H18	111.034	O1	C7	H19	106.030
C2	O1	C7	115.856	C2	C3	C4	114.932
C2	C3	H10	106.887	C2	C3	H11	110.152
C3	C2	H8	109.884	C3	C2	H9	109.303
C3	C4	C5	112.929	C3	C4	H12	110.119
C3	C4	H13	108.732	C4	C3	H10	110.341
C4	C3	H11	108.503	C4	C5	C6	115.441
C4	C5	H14	109.302	C4	C5	H15	107.983
C5	C4	H12	110.179	C5	C4	H13	108.197
C5	C6	C7	115.226	C5	C6	H16	109.833
C5	C6	H17	109.325	C6	C5	H14	108.635
C6	C5	H15	109.141	C6	C7	H18	111.511
C6	C7	H19	109.521	C7	C6	H16	106.903
C7	C6	H17	108.689	H8	C2	H9	107.316
H10	C3	H11	105.626	H12	C4	H13	106.448
H14	C5	H15	105.921	H16	C6	H17	106.494
H18	C7	H19	107.156

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.270
2	C	-0.007
3	C	-0.123
4	C	-0.096
5	C	-0.117
6	C	-0.085
7	C	-0.009
8	H	0.074
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	0.054
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
	0.387	0.849	0.878	1.281
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.471	-2.120	-0.521
y	-2.120	-46.092	-1.645
z	-0.521	-1.645	-45.737

Traceless
	x	y	z
x	1.444	-2.120	-0.521
y	-2.120	-0.988	-1.645
z	-0.521	-1.645	-0.455

Polar
3z²-r²	-0.911
x²-y²	1.621
xy	-2.120
xz	-0.521
yz	-1.645

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

	x	y	z
x	12.570	-0.392	-0.119
y	-0.392	11.837	-0.189
z	-0.119	-0.189	10.157

<r²> (average value of r²) Å²

<r²>	213.584
(<r²>)^1/2	14.615

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)