CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-310.899126
Energy at 298.15K
HF Energy	-310.488015
Nuclear repulsion energy	335.571997

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/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3096	3096	60.79
2	A	3084	3084	68.53
3	A	3080	3080	20.49
4	A	3076	3076	56.26
5	A	3068	3068	13.82
6	A	3063	3063	41.39
7	A	3038	3038	24.86
8	A	3036	3036	27.70
9	A	3030	3030	26.31
10	A	3018	3018	20.95
11	A	3010	3010	36.09
12	A	2992	2992	74.36
13	A	1526	1526	5.38
14	A	1518	1518	3.53
15	A	1507	1507	6.16
16	A	1502	1502	5.57
17	A	1497	1497	3.96
18	A	1485	1485	3.13
19	A	1424	1424	4.25
20	A	1409	1409	7.07
21	A	1401	1401	2.15
22	A	1395	1395	1.22
23	A	1389	1389	0.35
24	A	1373	1373	0.17
25	A	1335	1335	3.88
26	A	1321	1321	8.93
27	A	1293	1293	4.72
28	A	1276	1276	15.07
29	A	1248	1248	1.64
30	A	1209	1209	4.62
31	A	1175	1175	75.62
32	A	1138	1138	45.57
33	A	1120	1120	4.24
34	A	1053	1053	3.96
35	A	1037	1037	7.83
36	A	1016	1016	16.03
37	A	994	994	12.68
38	A	913	913	0.26
39	A	906	906	3.05
40	A	859	859	2.66
41	A	834	834	3.96
42	A	818	818	7.04
43	A	761	761	1.28
44	A	568	568	6.01
45	A	505	505	2.00
46	A	415	415	1.45
47	A	353	353	0.58
48	A	322	322	0.13
49	A	274	274	2.22
50	A	190	190	2.17
51	A	140	140	2.54

Unscaled Zero Point Vibrational Energy (zpe) 38543.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 38543.2 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 B2PLYP/6-311+G(3df,2p)

A	B	C
0.11141	0.10081	0.06071

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

Geometric Data calculated at B2PLYP/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.792	-1.199	-0.486
C2	-1.699	-0.205	-0.041
C3	-1.055	1.110	0.413
C4	0.192	1.515	-0.382
C5	1.469	0.837	0.127
C6	1.546	-0.673	-0.105
C7	0.322	-1.457	0.354
H8	-2.344	-0.024	-0.899
H9	-2.325	-0.604	0.767
H10	-1.822	1.883	0.334
H11	-0.791	1.057	1.472
H12	0.047	1.298	-1.444
H13	0.325	2.595	-0.299
H14	2.337	1.305	-0.343
H15	1.557	1.040	1.199
H16	1.675	-0.878	-1.170
H17	2.429	-1.071	0.402
H18	0.078	-1.244	1.401
H19	0.522	-2.526	0.277

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4174	2.4916	2.8886	3.1040	2.4269	1.4198	1.9900	2.0670	3.3518	2.9871	2.8028	3.9594	4.0103	3.6574	2.5802	3.3442	2.0794	2.0176
C2	1.4174		1.5321	2.5780	3.3386	3.2787	2.4099	1.0896	1.0969	2.1247	2.1680	2.6969	3.4636	4.3191	3.6994	3.6206	4.2407	2.5134	3.2280
C3	2.4916	1.5321		1.5329	2.5547	3.1952	2.9133	2.1608	2.1623	1.0923	1.0925	2.1667	2.1480	3.4802	2.7286	3.7291	4.1101	2.7935	3.9654
C4	2.8886	2.5780	1.5329		1.5333	2.5876	3.0643	3.0110	3.4846	2.1693	2.1479	1.0927	1.0915	2.1558	2.1424	2.9230	3.5082	3.2873	4.1077
C5	3.1040	3.3386	2.5547	1.5333		1.5290	2.5743	4.0418	4.1082	3.4600	2.6394	2.1684	2.1409	1.0922	1.0946	2.1597	2.1532	2.8085	3.4970
C6	2.4269	3.2787	3.1952	2.5876	1.5290		1.5242	4.0231	3.9681	4.2509	3.3076	2.8145	3.4939	2.1432	2.1531	1.0924	1.0936	2.1792	2.1519
C7	1.4198	2.4099	2.9133	3.0643	2.5743	1.5242		3.2765	2.8113	3.9692	2.9676	3.3010	4.1041	3.4888	2.9111	2.1187	2.1423	1.0957	1.0906
H8	1.9900	1.0896	2.1608	3.0110	4.0418	4.0231	3.2765		1.7644	2.3305	3.0331	2.7860	3.7869	4.8979	4.5559	4.1177	5.0572	3.5570	3.9824
H9	2.0670	1.0969	2.1623	3.4846	4.1082	3.9681	2.8113	1.7644		2.5740	2.3677	3.7587	4.2880	5.1580	4.2379	4.4522	4.7904	2.5666	3.4692
H10	3.3518	2.1247	1.0923	2.1693	3.4600	4.2509	3.9692	2.3305	2.5740		1.7431	2.6454	2.3487	4.2534	3.5886	4.7028	5.1774	3.8121	4.9940
H11	2.9871	2.1680	1.0925	2.1479	2.6394	3.3076	2.9676	3.0331	2.3677	1.7431		3.0429	2.5972	3.6248	2.3644	4.0992	4.0053	2.4611	3.9986
H12	2.8028	2.6969	2.1667	1.0927	2.1684	2.8145	3.3010	2.7860	3.7587	2.6454	3.0429		1.7521	2.5408	3.0544	2.7308	3.8331	3.8153	4.2202
H13	3.9594	3.4636	2.1480	1.0915	2.1409	3.4939	4.1041	3.7869	4.2880	2.3487	2.5972	1.7521		2.3908	2.4858	3.8265	4.2849	4.2060	5.1573
H14	4.0103	4.3191	3.4802	2.1558	1.0922	2.1432	3.4888	4.8979	5.1580	4.2534	3.6248	2.5408	2.3908		1.7476	2.4264	2.4917	3.8262	4.2845
H15	3.6574	3.6994	2.7286	2.1424	1.0946	2.1531	2.9111	4.5559	4.2379	3.5886	2.3644	3.0544	2.4858	1.7476		3.0507	2.4193	2.7290	3.8267
H16	2.5802	3.6206	3.7291	2.9230	2.1597	1.0924	2.1187	4.1177	4.4522	4.7028	4.0992	2.7308	3.8265	2.4264	3.0507		1.7548	3.0487	2.4783
H17	3.3442	4.2407	4.1101	3.5082	2.1532	1.0936	2.1423	5.0572	4.7904	5.1774	4.0053	3.8331	4.2849	2.4917	2.4193	1.7548		2.5598	2.4024
H18	2.0794	2.5134	2.7935	3.2873	2.8085	2.1792	1.0957	3.5570	2.5666	3.8121	2.4611	3.8153	4.2060	3.8262	2.7290	3.0487	2.5598		1.7616
H19	2.0176	3.2280	3.9654	4.1077	3.4970	2.1519	1.0906	3.9824	3.4692	4.9940	3.9986	4.2202	5.1573	4.2845	3.8267	2.4783	2.4024	1.7616

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.235	O1	C2	H8	104.318
O1	C2	H9	109.932	O1	C7	C6	111.001
O1	C7	H18	110.853	O1	C7	H19	106.234
C2	O1	C7	116.292	C2	C3	C4	114.514
C2	C3	H10	106.915	C2	C3	H11	110.259
C3	C2	H8	109.863	C3	C2	H9	109.551
C3	C4	C5	112.851	C3	C4	H12	110.093
C3	C4	H13	108.699	C4	C3	H10	110.320
C4	C3	H11	108.635	C4	C5	C6	115.337
C4	C5	H14	109.233	C4	C5	H15	108.056
C5	C4	H12	110.194	C5	C4	H13	108.116
C5	C6	C7	114.945	C5	C6	H16	109.831
C5	C6	H17	109.244	C6	C5	H14	108.548
C6	C5	H15	109.175	C6	C7	H18	111.520
C6	C7	H19	109.653	C7	C6	H16	106.980
C7	C6	H17	108.729	H8	C2	H9	107.591
H10	C3	H11	105.848	H12	C4	H13	106.667
H14	C5	H15	106.102	H16	C6	H17	106.790
H18	C7	H19	107.371

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.711
2	C	-0.065
3	C	-0.242
4	C	-0.074
5	C	-0.346
6	C	-0.135
7	C	-0.085
8	H	0.141
9	H	0.134
10	H	0.129
11	H	0.154
12	H	0.146
13	H	0.114
14	H	0.123
15	H	0.157
16	H	0.158
17	H	0.127
18	H	0.147
19	H	0.127

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

	x	y	z	Total
	0.372	0.901	1.001	1.397
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.423	-2.187	-0.582
y	-2.187	-46.422	-1.853
z	-0.582	-1.853	-45.901

Traceless
	x	y	z
x	1.739	-2.187	-0.582
y	-2.187	-1.261	-1.853
z	-0.582	-1.853	-0.478

Polar
3z²-r²	-0.957
x²-y²	2.000
xy	-2.187
xz	-0.582
yz	-1.853

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

	x	y	z
x	12.041	-0.316	-0.094
y	-0.316	11.424	-0.148
z	-0.094	-0.148	9.854

<r²> (average value of r²) Å²

<r²>	211.765
(<r²>)^1/2	14.552

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B2PLYP/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)