CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-310.504483
Energy at 298.15K
HF Energy	-310.280137
Nuclear repulsion energy	331.613754

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3134	48.92
2	A	3123	3123	49.42
3	A	3106	3106	71.19
4	A	3099	3099	18.88
5	A	3085	3085	34.79
6	A	3078	3078	43.50
7	A	3055	3055	27.39
8	A	3048	3048	43.30
9	A	3046	3046	51.97
10	A	3035	3035	22.32
11	A	3029	3029	23.00
12	A	3026	3026	55.51
13	A	1571	1571	9.30
14	A	1562	1562	2.54
15	A	1554	1554	4.82
16	A	1553	1553	0.75
17	A	1550	1550	2.47
18	A	1540	1540	3.95
19	A	1448	1448	2.21
20	A	1437	1437	6.68
21	A	1433	1433	0.25
22	A	1422	1422	0.30
23	A	1414	1414	3.12
24	A	1412	1412	6.40
25	A	1343	1343	3.19
26	A	1340	1340	0.48
27	A	1308	1308	0.94
28	A	1288	1288	10.74
29	A	1269	1269	0.92
30	A	1235	1235	2.96
31	A	1182	1182	21.66
32	A	1144	1144	6.20
33	A	1123	1123	48.57
34	A	1073	1073	1.61
35	A	1058	1058	20.37
36	A	1017	1017	13.13
37	A	1000	1000	31.06
38	A	931	931	0.72
39	A	914	914	3.70
40	A	860	860	1.62
41	A	847	847	1.78
42	A	811	811	8.23
43	A	756	756	2.76
44	A	564	564	7.90
45	A	513	513	2.74
46	A	413	413	2.26
47	A	354	354	1.25
48	A	324	324	0.26
49	A	276	276	4.08
50	A	190	190	3.45
51	A	132	132	4.06

Unscaled Zero Point Vibrational Energy (zpe) 39011.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 39011.5 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/6-31G

A	B	C
0.10875	0.09843	0.05929

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.690	-1.278	-0.496
C2	-1.709	-0.337	-0.032
C3	-1.168	1.034	0.416
C4	0.055	1.530	-0.390
C5	1.397	0.965	0.131
C6	1.621	-0.541	-0.110
C7	0.481	-1.446	0.367
H8	-2.359	-0.225	-0.904
H9	-2.295	-0.795	0.778
H10	-1.993	1.755	0.331
H11	-0.897	1.006	1.480
H12	-0.070	1.281	-1.452
H13	0.099	2.625	-0.322
H14	2.223	1.516	-0.337
H15	1.460	1.172	1.210
H16	1.750	-0.728	-1.183
H17	2.553	-0.850	0.385
H18	0.223	-1.257	1.419
H19	0.762	-2.499	0.269

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4614	2.5304	2.9068	3.1275	2.4562	1.4648	2.0143	2.1049	3.4022	3.0271	2.8011	3.9853	4.0403	3.6796	2.5947	3.3880	2.1221	2.0460
C2	1.4614		1.5408	2.5929	3.3717	3.3365	2.4869	1.0929	1.1000	2.1422	2.1797	2.7050	3.4818	4.3577	3.7237	3.6663	4.3126	2.5858	3.2967
C3	2.5304	1.5408		1.5456	2.5815	3.2455	2.9788	2.1785	2.1787	1.0986	1.0986	2.1799	2.1626	3.5070	2.7490	3.7653	4.1706	2.8622	4.0282
C4	2.9068	2.5929	1.5456		1.5470	2.6117	3.1004	3.0281	3.5056	2.1822	2.1626	1.0976	1.0979	2.1695	2.1598	2.9333	3.5364	3.3272	4.1430
C5	3.1275	3.3717	2.5815	1.5470		1.5418	2.5902	4.0737	4.1410	3.4863	2.6619	2.1815	2.1556	1.0982	1.1008	2.1724	2.1667	2.8242	3.5240
C6	2.4562	3.3365	3.2455	2.6117	1.5418		1.5314	4.0702	4.0233	4.3038	3.3561	2.8251	3.5195	2.1562	2.1692	1.0972	1.0996	2.1919	2.1706
C7	1.4648	2.4869	2.9788	3.1004	2.5902	1.5314		3.3423	2.8811	4.0456	3.0255	3.3242	4.1466	3.5085	2.9200	2.1285	2.1560	1.0998	1.0937
H8	2.0143	1.0929	2.1785	3.0281	4.0737	4.0702	3.3423		1.7767	2.3622	3.0555	2.7939	3.8079	4.9347	4.5835	4.1492	5.1162	3.6234	4.0355
H9	2.1049	1.1000	2.1787	3.5056	4.1410	4.0233	2.8811	1.7767		2.6058	2.3855	3.7722	4.3164	5.1964	4.2614	4.4964	4.8644	2.6396	3.5370
H10	3.4022	2.1422	1.0986	2.1822	3.4863	4.3038	4.0456	2.3622	2.6058		1.7549	2.6642	2.3571	4.2753	3.6104	4.7401	5.2393	3.8943	5.0680
H11	3.0271	2.1797	1.0986	2.1626	2.6619	3.3561	3.0255	3.0555	2.3855	1.7549		3.0584	2.6186	3.6471	2.3787	4.1367	4.0681	2.5264	4.0627
H12	2.8011	2.7050	2.1799	1.0976	2.1815	2.8251	3.3242	2.7939	3.7722	2.6642	3.0584		1.7638	2.5610	3.0727	2.7247	3.8466	3.8435	4.2356
H13	3.9853	3.4818	2.1626	1.0979	2.1556	3.5195	4.1466	3.8079	4.3164	2.3571	2.6186	1.7638		2.3967	2.5123	3.8359	4.3126	4.2564	5.1999
H14	4.0403	4.3577	3.5070	2.1695	1.0982	2.1562	3.5085	4.9347	5.1964	4.2753	3.6471	2.5610	2.3967		1.7595	2.4451	2.4961	3.8445	4.3155
H15	3.6796	3.7237	2.7490	2.1598	1.1008	2.1692	2.9200	4.5835	4.2614	3.6104	2.3787	3.0727	2.5123	1.7595		3.0702	2.4423	2.7344	3.8534
H16	2.5947	3.6663	3.7653	2.9333	2.1724	1.0972	2.1285	4.1492	4.4964	4.7401	4.1367	2.7247	3.8359	2.4451	3.0702		1.7659	3.0637	2.4940
H17	3.3880	4.3126	4.1706	3.5364	2.1667	1.0996	2.1560	5.1162	4.8644	5.2393	4.0681	3.8466	4.3126	2.4961	2.4423	1.7659		2.5815	2.4367
H18	2.1221	2.5858	2.8622	3.3272	2.8242	2.1919	1.0998	3.6234	2.6396	3.8943	2.5264	3.8435	4.2564	3.8445	2.7344	3.0637	2.5815		1.7762
H19	2.0460	3.2967	4.0282	4.1430	3.5240	2.1706	1.0937	4.0355	3.5370	5.0680	4.0627	4.2356	5.1999	4.3155	3.8534	2.4940	2.4367	1.7762

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.860	O1	C2	H8	103.153
O1	C2	H9	109.718	O1	C7	C6	110.103
O1	C7	H18	110.873	O1	C7	H19	105.281
C2	O1	C7	116.392	C2	C3	C4	114.303
C2	C3	H10	107.328	C2	C3	H11	110.227
C3	C2	H8	110.463	C3	C2	H9	110.062
C3	C4	C5	113.182	C3	C4	H12	109.962
C3	C4	H13	108.606	C4	C3	H10	110.084
C4	C3	H11	108.567	C4	C5	C6	115.465
C4	C5	H14	109.020	C4	C5	H15	108.134
C5	C4	H12	109.990	C5	C4	H13	107.976
C5	C6	C7	114.878	C5	C6	H16	109.663
C5	C6	H17	109.077	C6	C5	H14	108.352
C6	C5	H15	109.206	C6	C7	H18	111.780
C6	C7	H19	110.444	C7	C6	H16	106.980
C7	C6	H17	108.953	H8	C2	H9	108.227
H10	C3	H11	106.013	H12	C4	H13	106.902
H14	C5	H15	106.282	H16	C6	H17	106.994
H18	C7	H19	108.146

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.549
2	C	-0.000
3	C	-0.296
4	C	-0.245
5	C	-0.254
6	C	-0.248
7	C	-0.021
8	H	0.152
9	H	0.125
10	H	0.137
11	H	0.133
12	H	0.144
13	H	0.128
14	H	0.131
15	H	0.122
16	H	0.148
17	H	0.123
18	H	0.120
19	H	0.150

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

	x	y	z	Total
	0.297	1.102	1.289	1.722
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.143	-2.434	-0.621
y	-2.434	-46.707	-2.406
z	-0.621	-2.406	-45.834

Traceless
	x	y	z
x	3.128	-2.434	-0.621
y	-2.434	-2.219	-2.406
z	-0.621	-2.406	-0.909

Polar
3z²-r²	-1.818
x²-y²	3.564
xy	-2.434
xz	-0.621
yz	-2.406

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

	x	y	z
x	10.360	-0.458	0.019
y	-0.458	9.520	-0.149
z	0.019	-0.149	8.439

<r²> (average value of r²) Å²

<r²>	215.757
(<r²>)^1/2	14.689

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B2PLYP/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: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)