CCCBDB calculation results Page

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

Energy calculated at B2PLYP/Def2TZVPP

	hartrees
Energy at 0K	-310.916840
Energy at 298.15K
HF Energy	-310.503725
Nuclear repulsion energy	335.615147

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 B2PLYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	3103	63.98
2	A	3091	3091	73.16
3	A	3088	3088	12.50
4	A	3084	3084	62.53
5	A	3076	3076	13.50
6	A	3071	3071	39.96
7	A	3046	3046	22.63
8	A	3044	3044	27.89
9	A	3039	3039	25.13
10	A	3027	3027	20.53
11	A	3017	3017	36.71
12	A	2999	2999	74.03
13	A	1524	1524	4.79
14	A	1516	1516	3.46
15	A	1505	1505	5.69
16	A	1500	1500	5.50
17	A	1496	1496	3.93
18	A	1483	1483	2.86
19	A	1427	1427	3.94
20	A	1411	1411	7.73
21	A	1403	1403	2.26
22	A	1397	1397	1.16
23	A	1391	1391	0.32
24	A	1374	1374	0.07
25	A	1335	1335	3.42
26	A	1322	1322	8.45
27	A	1295	1295	3.94
28	A	1277	1277	15.84
29	A	1249	1249	1.81
30	A	1210	1210	4.52
31	A	1175	1175	74.89
32	A	1139	1139	45.38
33	A	1122	1122	4.58
34	A	1055	1055	4.00
35	A	1039	1039	8.44
36	A	1017	1017	14.90
37	A	994	994	12.81
38	A	914	914	0.21
39	A	907	907	3.02
40	A	860	860	2.54
41	A	835	835	3.87
42	A	818	818	6.73
43	A	761	761	1.29
44	A	568	568	5.92
45	A	504	504	2.01
46	A	415	415	1.48
47	A	353	353	0.60
48	A	321	321	0.12
49	A	274	274	2.23
50	A	190	190	2.17
51	A	140	140	2.38

Unscaled Zero Point Vibrational Energy (zpe) 38600.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 38600.7 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 B2PLYP/Def2TZVPP

A	B	C
0.11140	0.10086	0.06072

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

Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.792	-1.200	-0.488
C2	-1.698	-0.205	-0.039
C3	-1.055	1.110	0.412
C4	0.191	1.515	-0.382
C5	1.468	0.837	0.126
C6	1.546	-0.672	-0.104
C7	0.323	-1.457	0.354
H8	-2.346	-0.024	-0.895
H9	-2.321	-0.603	0.771
H10	-1.822	1.883	0.332
H11	-0.792	1.058	1.470
H12	0.047	1.299	-1.443
H13	0.324	2.594	-0.298
H14	2.335	1.305	-0.344
H15	1.557	1.042	1.198
H16	1.675	-0.878	-1.168
H17	2.428	-1.069	0.405
H18	0.079	-1.246	1.401
H19	0.524	-2.526	0.276

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4183	2.4927	2.8894	3.1044	2.4274	1.4208	1.9904	2.0682	3.3518	2.9893	2.8037	3.9598	4.0094	3.6585	2.5801	3.3446	2.0807	2.0184
C2	1.4183		1.5314	2.5777	3.3373	3.2775	2.4091	1.0892	1.0965	2.1240	2.1667	2.6979	3.4630	4.3172	3.6979	3.6204	4.2386	2.5123	3.2279
C3	2.4927	1.5314		1.5322	2.5540	3.1943	2.9136	2.1590	2.1604	1.0919	1.0920	2.1658	2.1468	3.4789	2.7281	3.7285	4.1084	2.7949	3.9657
C4	2.8894	2.5777	1.5322		1.5327	2.5873	3.0643	3.0118	3.4826	2.1677	2.1464	1.0923	1.0911	2.1546	2.1410	2.9231	3.5070	3.2880	4.1071
C5	3.1044	3.3373	2.5540	1.5327		1.5285	2.5740	4.0418	4.1049	3.4588	2.6388	2.1675	2.1397	1.0917	1.0942	2.1584	2.1521	2.8090	3.4957
C6	2.4274	3.2775	3.1943	2.5873	1.5285		1.5233	4.0239	3.9650	4.2495	3.3069	2.8153	3.4929	2.1422	2.1520	1.0919	1.0932	2.1778	2.1501
C7	1.4208	2.4091	2.9136	3.0643	2.5740	1.5233		3.2764	2.8094	3.9690	2.9690	3.3016	4.1034	3.4876	2.9116	2.1172	2.1414	1.0953	1.0902
H8	1.9904	1.0892	2.1590	3.0118	4.0418	4.0239	3.2764		1.7635	2.3273	3.0305	2.7890	3.7875	4.8975	4.5550	4.1203	5.0572	3.5557	3.9830
H9	2.0682	1.0965	2.1604	3.4826	4.1049	3.9650	2.8094	1.7635		2.5733	2.3644	3.7587	4.2853	5.1542	4.2340	4.4506	4.7861	2.5633	3.4690
H10	3.3518	2.1240	1.0919	2.1677	3.4588	4.2495	3.9690	2.3273	2.5733		1.7428	2.6428	2.3470	4.2515	3.5879	4.7013	5.1752	3.8135	4.9939
H11	2.9893	2.1667	1.0920	2.1464	2.6388	3.3069	2.9690	3.0305	2.3644	1.7428		3.0414	2.5942	3.6238	2.3643	4.0985	4.0036	2.4640	4.0002
H12	2.8037	2.6979	2.1658	1.0923	2.1675	2.8153	3.3016	2.7890	3.7587	2.6428	3.0414		1.7515	2.5386	3.0528	2.7323	3.8332	3.8162	4.2202
H13	3.9598	3.4630	2.1468	1.0911	2.1397	3.4929	4.1034	3.7875	4.2853	2.3470	2.5942	1.7515		2.3898	2.4831	3.8263	4.2828	4.2059	5.1559
H14	4.0094	4.3172	3.4789	2.1546	1.0917	2.1422	3.4876	4.8975	5.1542	4.2515	3.6238	2.5386	2.3898		1.7472	2.4241	2.4908	3.8261	4.2820
H15	3.6585	3.6979	2.7281	2.1410	1.0942	2.1520	2.9116	4.5550	4.2340	3.5879	2.3643	3.0528	2.4831	1.7472		3.0488	2.4173	2.7306	3.8263
H16	2.5801	3.6204	3.7285	2.9231	2.1584	1.0919	2.1172	4.1203	4.4506	4.7013	4.0985	2.7323	3.8263	2.4241	3.0488		1.7543	3.0469	2.4755
H17	3.3446	4.2386	4.1084	3.5070	2.1521	1.0932	2.1414	5.0572	4.7861	5.1752	4.0036	3.8332	4.2828	2.4908	2.4173	1.7543		2.5576	2.4007
H18	2.0807	2.5123	2.7949	3.2880	2.8090	2.1778	1.0953	3.5557	2.5633	3.8135	2.4640	3.8162	4.2059	3.8261	2.7306	3.0469	2.5576		1.7609
H19	2.0184	3.2279	3.9657	4.1071	3.4957	2.1501	1.0902	3.9830	3.4690	4.9939	4.0002	4.2202	5.1559	4.2820	3.8263	2.4755	2.4007	1.7609

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.311	O1	C2	H8	104.315
O1	C2	H9	110.004	O1	C7	C6	111.027
O1	C7	H18	110.910	O1	C7	H19	106.246
C2	O1	C7	116.106	C2	C3	C4	114.581
C2	C3	H10	106.930	C2	C3	H11	110.234
C3	C2	H8	109.799	C3	C2	H9	109.481
C3	C4	C5	112.882	C3	C4	H12	110.094
C3	C4	H13	108.675	C4	C3	H10	110.273
C4	C3	H11	108.589	C4	C5	C6	115.391
C4	C5	H14	109.213	C4	C5	H15	108.023
C5	C4	H12	110.191	C5	C4	H13	108.093
C5	C6	C7	115.010	C5	C6	H16	109.790
C5	C6	H17	109.224	C6	C5	H14	108.537
C6	C5	H15	109.155	C6	C7	H18	111.493
C6	C7	H19	109.593	C7	C6	H16	106.948
C7	C6	H17	108.738	H8	C2	H9	107.579
H10	C3	H11	105.884	H12	C4	H13	106.682
H14	C5	H15	106.130	H16	C6	H17	106.805
H18	C7	H19	107.361

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.337
2	C	0.007
3	C	-0.141
4	C	-0.116
5	C	-0.137
6	C	-0.106
7	C	0.006
8	H	0.079
9	H	0.066
10	H	0.076
11	H	0.064
12	H	0.065
13	H	0.076
14	H	0.072
15	H	0.055
16	H	0.062
17	H	0.059
18	H	0.056
19	H	0.092

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

	x	y	z	Total
	0.355	0.870	0.974	1.354
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.370	-2.152	-0.552
y	-2.152	-46.300	-1.789
z	-0.552	-1.789	-45.774

Traceless
	x	y	z
x	1.666	-2.152	-0.552
y	-2.152	-1.227	-1.789
z	-0.552	-1.789	-0.439

Polar
3z²-r²	-0.878
x²-y²	1.929
xy	-2.152
xz	-0.552
yz	-1.789

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

	x	y	z
x	11.835	-0.344	-0.088
y	-0.344	11.178	-0.171
z	-0.088	-0.171	9.665

<r²> (average value of r²) Å²

<r²>	211.656
(<r²>)^1/2	14.548

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B2PLYP/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: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)