CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-310.980959
Energy at 298.15K
HF Energy	-310.980959
Nuclear repulsion energy	335.149694

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3100	2971	109.74
2	A	3096	2967	25.47
3	A	3092	2963	12.43
4	A	3079	2951	37.09
5	A	3078	2950	61.61
6	A	3075	2947	22.04
7	A	3047	2920	16.45
8	A	3042	2916	25.67
9	A	3040	2914	33.69
10	A	3026	2900	23.46
11	A	3007	2882	45.66
12	A	2984	2860	79.99
13	A	1520	1457	4.51
14	A	1509	1446	3.30
15	A	1500	1437	4.71
16	A	1494	1432	5.50
17	A	1489	1427	4.35
18	A	1478	1416	2.27
19	A	1426	1367	5.38
20	A	1407	1348	13.81
21	A	1402	1344	0.41
22	A	1394	1336	3.96
23	A	1386	1328	0.66
24	A	1361	1304	0.27
25	A	1333	1277	3.49
26	A	1319	1265	13.91
27	A	1293	1239	4.27
28	A	1273	1220	20.89
29	A	1243	1192	2.14
30	A	1210	1160	6.79
31	A	1188	1139	104.91
32	A	1141	1093	14.39
33	A	1123	1077	3.22
34	A	1054	1010	4.04
35	A	1034	991	7.25
36	A	1026	983	13.56
37	A	992	951	7.24
38	A	912	874	2.85
39	A	908	870	1.13
40	A	864	828	2.10
41	A	835	801	4.46
42	A	817	783	5.61
43	A	765	733	0.99
44	A	568	544	5.61
45	A	500	479	2.17
46	A	413	396	1.59
47	A	355	340	0.69
48	A	320	307	0.15
49	A	273	261	2.30
50	A	190	182	2.08
51	A	138	132	2.46

Unscaled Zero Point Vibrational Energy (zpe) 38557.2 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 36953.2 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 B3PW91/6-31G**

A	B	C
0.11102	0.10077	0.06058

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.785	-1.201	-0.490
C2	-1.693	-0.218	-0.036
C3	-1.065	1.109	0.408
C4	0.185	1.518	-0.382
C5	1.465	0.844	0.128
C6	1.550	-0.667	-0.102
C7	0.326	-1.458	0.351
H8	-2.355	-0.046	-0.893
H9	-2.318	-0.618	0.781
H10	-1.840	1.881	0.321
H11	-0.807	1.070	1.474
H12	0.043	1.304	-1.449
H13	0.314	2.604	-0.297
H14	2.336	1.318	-0.343
H15	1.555	1.051	1.205
H16	1.683	-0.872	-1.171
H17	2.440	-1.062	0.407
H18	0.085	-1.256	1.407
H19	0.534	-2.532	0.270

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4132	2.4942	2.8886	3.1023	2.4262	1.4168	1.9905	2.0750	3.3571	3.0024	2.8072	3.9650	4.0128	3.6629	2.5812	3.3495	2.0872	2.0221
C2	1.4132		1.5345	2.5809	3.3363	3.2748	2.4013	1.0957	1.1035	2.1345	2.1743	2.7072	3.4731	4.3227	3.7017	3.6217	4.2415	2.5145	3.2265
C3	2.4942	1.5345		1.5336	2.5591	3.2016	2.9206	2.1655	2.1665	1.0975	1.0981	2.1711	2.1523	3.4884	2.7388	3.7378	4.1226	2.8133	3.9794
C4	2.8886	2.5809	1.5336		1.5343	2.5913	3.0684	3.0257	3.4898	2.1739	2.1515	1.0977	1.0968	2.1604	2.1476	2.9295	3.5163	3.3021	4.1171
C5	3.1023	3.3363	2.5591	1.5343		1.5302	2.5780	4.0527	4.1082	3.4696	2.6503	2.1728	2.1455	1.0973	1.0999	2.1636	2.1588	2.8193	3.5047
C6	2.4262	3.2748	3.2016	2.5913	1.5302		1.5262	4.0321	3.9679	4.2617	3.3244	2.8229	3.5016	2.1481	2.1580	1.0974	1.0985	2.1837	2.1563
C7	1.4168	2.4013	2.9206	3.0684	2.5780	1.5262		3.2756	2.8078	3.9805	2.9892	3.3092	4.1135	3.4966	2.9215	2.1219	2.1509	1.1016	1.0968
H8	1.9905	1.0957	2.1655	3.0257	4.0527	4.0321	3.2756		1.7688	2.3345	3.0404	2.8073	3.8076	4.9153	4.5702	4.1310	5.0703	3.5644	3.9850
H9	2.0750	1.1035	2.1665	3.4898	4.1082	3.9679	2.8078	1.7688		2.5855	2.3696	3.7739	4.2979	5.1641	4.2389	4.4594	4.7932	2.5643	3.4730
H10	3.3571	2.1345	1.0975	2.1739	3.4696	4.2617	3.9805	2.3345	2.5855		1.7484	2.6482	2.3551	4.2654	3.6051	4.7140	5.1949	3.8375	5.0116
H11	3.0024	2.1743	1.0981	2.1515	2.6503	3.3244	2.9892	3.0404	2.3696	1.7484		3.0534	2.5977	3.6381	2.3769	4.1195	4.0277	2.4917	4.0276
H12	2.8072	2.7072	2.1711	1.0977	2.1728	2.8229	3.3092	2.8073	3.7739	2.6482	3.0534		1.7578	2.5454	3.0645	2.7391	3.8453	3.8355	4.2323
H13	3.9650	3.4731	2.1523	1.0968	2.1455	3.5016	4.1135	3.8076	4.2979	2.3551	2.5977	1.7578		2.3960	2.4911	3.8368	4.2957	4.2254	5.1718
H14	4.0128	4.3227	3.4884	2.1604	1.0973	2.1481	3.4966	4.9153	5.1641	4.2654	3.6381	2.5454	2.3960		1.7534	2.4311	2.4977	3.8406	4.2946
H15	3.6629	3.7017	2.7388	2.1476	1.0999	2.1580	2.9215	4.5702	4.2389	3.6051	2.3769	3.0645	2.4911	1.7534		3.0596	2.4260	2.7430	3.8412
H16	2.5812	3.6217	3.7378	2.9295	2.1636	1.0974	2.1219	4.1310	4.4594	4.7140	4.1195	2.7391	3.8368	2.4311	3.0596		1.7605	3.0574	2.4804
H17	3.3495	4.2415	4.1226	3.5163	2.1588	1.0985	2.1509	5.0703	4.7932	5.1949	4.0277	3.8453	4.2957	2.4977	2.4260	1.7605		2.5653	2.4103
H18	2.0872	2.5145	2.8133	3.3021	2.8193	2.1837	1.1016	3.5644	2.5643	3.8375	2.4917	3.8355	4.2254	3.8406	2.7430	3.0574	2.5653		1.7670
H19	2.0221	3.2265	3.9794	4.1171	3.5047	2.1563	1.0968	3.9850	3.4730	5.0116	4.0276	4.2323	5.1718	4.2946	3.8412	2.4804	2.4103	1.7670

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.534	O1	C2	H8	104.289
O1	C2	H9	110.472	O1	C7	C6	111.004
O1	C7	H18	111.336	O1	C7	H19	106.421
C2	O1	C7	116.105	C2	C3	C4	114.540
C2	C3	H10	107.218	C2	C3	H11	110.262
C3	C2	H8	109.709	C3	C2	H9	109.339
C3	C4	C5	113.061	C3	C4	H12	110.099
C3	C4	H13	108.686	C4	C3	H10	110.334
C4	C3	H11	108.548	C4	C5	C6	115.472
C4	C5	H14	109.234	C4	C5	H15	108.094
C5	C4	H12	110.186	C5	C4	H13	108.109
C5	C6	C7	115.024	C5	C6	H16	109.763
C5	C6	H17	109.319	C6	C5	H14	108.557
C6	C5	H15	109.182	C6	C7	H18	111.380
C6	C7	H19	109.498	C7	C6	H16	106.816
C7	C6	H17	108.980	H8	C2	H9	107.089
H10	C3	H11	105.565	H12	C4	H13	106.452
H14	C5	H15	105.879	H16	C6	H17	106.590
H18	C7	H19	106.984

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.485
2	C	0.021
3	C	-0.279
4	C	-0.230
5	C	-0.239
6	C	-0.237
7	C	0.004
8	H	0.128
9	H	0.105
10	H	0.126
11	H	0.122
12	H	0.132
13	H	0.120
14	H	0.121
15	H	0.115
16	H	0.135
17	H	0.114
18	H	0.103
19	H	0.125

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

	x	y	z	Total
	0.317	0.842	0.950	1.309
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.930	-2.120	-0.538
y	-2.120	-44.916	-1.733
z	-0.538	-1.733	-44.555

Traceless
	x	y	z
x	1.806	-2.120	-0.538
y	-2.120	-1.174	-1.733
z	-0.538	-1.733	-0.632

Polar
3z²-r²	-1.264
x²-y²	1.987
xy	-2.120
xz	-0.538
yz	-1.733

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

	x	y	z
x	10.566	-0.390	-0.047
y	-0.390	9.939	-0.183
z	-0.047	-0.183	8.657

<r²> (average value of r²) Å²

<r²>	211.367
(<r²>)^1/2	14.538

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)