CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-310.990716
Energy at 298.15K
HF Energy	-310.990716
Nuclear repulsion energy	331.614572

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3109	2991	55.99
2	A	3099	2982	52.23
3	A	3084	2967	74.56
4	A	3077	2960	24.59
5	A	3064	2948	36.98
6	A	3058	2941	46.31
7	A	3035	2920	25.18
8	A	3029	2914	39.75
9	A	3027	2912	48.32
10	A	3013	2899	29.16
11	A	3009	2895	22.54
12	A	3000	2886	65.07
13	A	1553	1494	8.71
14	A	1544	1486	3.35
15	A	1537	1478	5.37
16	A	1535	1477	0.96
17	A	1533	1474	2.64
18	A	1522	1465	4.12
19	A	1437	1383	2.59
20	A	1424	1370	7.73
21	A	1420	1366	0.17
22	A	1410	1356	0.24
23	A	1402	1348	7.26
24	A	1400	1346	0.44
25	A	1334	1284	2.55
26	A	1331	1280	1.78
27	A	1300	1250	1.47
28	A	1279	1230	11.27
29	A	1258	1211	0.80
30	A	1226	1179	2.90
31	A	1169	1125	23.32
32	A	1132	1089	7.58
33	A	1116	1074	55.07
34	A	1064	1023	2.28
35	A	1049	1009	19.90
36	A	1010	971	13.40
37	A	995	957	28.58
38	A	924	889	0.67
39	A	907	873	3.74
40	A	853	821	1.44
41	A	840	808	1.86
42	A	809	778	8.75
43	A	752	723	2.53
44	A	564	543	7.46
45	A	509	490	2.77
46	A	410	394	2.22
47	A	352	339	1.15
48	A	323	311	0.25
49	A	277	266	3.82
50	A	188	181	3.12
51	A	126	122	3.98

Unscaled Zero Point Vibrational Energy (zpe) 38708.1 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 37237.2 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 B3LYP/6-31G

A	B	C
0.10849	0.09863	0.05916

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.708	-1.279	-0.485
C2	-1.708	-0.320	-0.036
C3	-1.157	1.047	0.410
C4	0.074	1.536	-0.385
C5	1.407	0.951	0.133
C6	1.611	-0.556	-0.115
C7	0.466	-1.453	0.364
H8	-2.354	-0.203	-0.911
H9	-2.311	-0.762	0.773
H10	-1.977	1.773	0.319
H11	-0.896	1.021	1.478
H12	-0.051	1.302	-1.451
H13	0.129	2.630	-0.306
H14	2.242	1.494	-0.332
H15	1.475	1.153	1.214
H16	1.735	-0.741	-1.190
H17	2.544	-0.879	0.373
H18	0.220	-1.270	1.421
H19	0.743	-2.507	0.261

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4561	2.5320	2.9228	3.1348	2.4572	1.4594	2.0121	2.1019	3.4017	3.0292	2.8331	4.0014	4.0512	3.6827	2.5995	3.3863	2.1195	2.0423
C2	1.4561		1.5402	2.5965	3.3691	3.3288	2.4843	1.0941	1.1014	2.1405	2.1796	2.7168	3.4859	4.3566	3.7234	3.6560	4.3075	2.5964	3.2985
C3	2.5320	1.5402		1.5446	2.5811	3.2418	2.9812	2.1777	2.1762	1.0993	1.0993	2.1802	2.1616	3.5072	2.7538	3.7580	4.1715	2.8781	4.0329
C4	2.9228	2.5965	1.5446		1.5458	2.6105	3.1063	3.0323	3.5082	2.1810	2.1623	1.0985	1.0984	2.1689	2.1601	2.9312	3.5360	3.3397	4.1488
C5	3.1348	3.3691	2.5811	1.5458		1.5408	2.5918	4.0707	4.1436	3.4878	2.6682	2.1814	2.1558	1.0988	1.1015	2.1725	2.1666	2.8283	3.5236
C6	2.4572	3.3288	3.2418	2.6105	1.5408		1.5313	4.0599	4.0269	4.3001	3.3634	2.8285	3.5195	2.1561	2.1692	1.0981	1.1002	2.1920	2.1684
C7	1.4594	2.4843	2.9812	3.1063	2.5918	1.5313		3.3383	2.8911	4.0474	3.0361	3.3396	4.1515	3.5104	2.9207	2.1295	2.1551	1.1006	1.0947
H8	2.0121	1.0941	2.1777	3.0323	4.0707	4.0599	3.3383		1.7752	2.3586	3.0550	2.8039	3.8155	4.9331	4.5843	4.1339	5.1078	3.6335	4.0344
H9	2.1019	1.1014	2.1762	3.5082	4.1436	4.0269	2.8911	1.7752		2.5972	2.3830	3.7835	4.3154	5.1997	4.2655	4.4975	4.8723	2.6613	3.5546
H10	3.4017	2.1405	1.0993	2.1810	3.4878	4.3001	4.0474	2.3586	2.5972		1.7540	2.6582	2.3577	4.2775	3.6194	4.7307	5.2411	3.9114	5.0720
H11	3.0292	2.1796	1.0993	2.1623	2.6682	3.3634	3.0361	3.0550	2.3830	1.7540		3.0614	2.6117	3.6529	2.3893	4.1410	4.0817	2.5487	4.0763
H12	2.8331	2.7168	2.1802	1.0985	2.1814	2.8285	3.3396	2.8039	3.7835	2.6582	3.0614		1.7627	2.5580	3.0742	2.7258	3.8484	3.8646	4.2512
H13	4.0014	3.4859	2.1616	1.0984	2.1558	3.5195	4.1515	3.8155	4.3154	2.3577	2.6117	1.7627		2.3988	2.5106	3.8372	4.3128	4.2659	5.2049
H14	4.0512	4.3566	3.5072	2.1689	1.0988	2.1561	3.5104	4.9331	5.1997	4.2775	3.6529	2.5580	2.3988		1.7589	2.4470	2.4935	3.8470	4.3139
H15	3.6827	3.7234	2.7538	2.1601	1.1015	2.1692	2.9207	4.5843	4.2655	3.6194	2.3893	3.0742	2.5106	1.7589		3.0714	2.4446	2.7362	3.8522
H16	2.5995	3.6560	3.7580	2.9312	2.1725	1.0981	2.1295	4.1339	4.4975	4.7307	4.1410	2.7258	3.8372	2.4470	3.0714		1.7650	3.0654	2.4926
H17	3.3863	4.3075	4.1715	3.5360	2.1666	1.1002	2.1551	5.1078	4.8723	5.2411	4.0817	3.8484	4.3128	2.4935	2.4446	1.7650		2.5791	2.4304
H18	2.1195	2.5964	2.8781	3.3397	2.8283	2.1920	1.1006	3.6335	2.6613	3.9114	2.5487	3.8646	4.2659	3.8470	2.7362	3.0654	2.5791		1.7750
H19	2.0423	3.2985	4.0329	4.1488	3.5236	2.1684	1.0947	4.0344	3.5546	5.0720	4.0763	4.2512	5.2049	4.3139	3.8522	2.4926	2.4304	1.7750

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.324	O1	C2	H8	103.269
O1	C2	H9	109.767	O1	C7	C6	110.469
O1	C7	H18	110.994	O1	C7	H19	105.294
C2	O1	C7	116.887	C2	C3	C4	114.639
C2	C3	H10	107.194	C2	C3	H11	110.212
C3	C2	H8	110.369	C3	C2	H9	109.820
C3	C4	C5	113.268	C3	C4	H12	110.005
C3	C4	H13	108.562	C4	C3	H10	110.024
C4	C3	H11	108.567	C4	C5	C6	115.497
C4	C5	H14	109.020	C4	C5	H15	108.190
C5	C4	H12	110.017	C5	C4	H13	108.033
C5	C6	C7	115.052	C5	C6	H16	109.681
C5	C6	H17	109.102	C6	C5	H14	108.369
C6	C5	H15	109.228	C6	C7	H18	111.738
C6	C7	H19	110.216	C7	C6	H16	107.010
C7	C6	H17	108.859	H8	C2	H9	107.909
H10	C3	H11	105.845	H12	C4	H13	106.714
H14	C5	H15	106.138	H16	C6	H17	106.815
H18	C7	H19	107.901

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.523
2	C	-0.007
3	C	-0.280
4	C	-0.233
5	C	-0.243
6	C	-0.236
7	C	-0.026
8	H	0.147
9	H	0.121
10	H	0.131
11	H	0.128
12	H	0.138
13	H	0.122
14	H	0.124
15	H	0.118
16	H	0.143
17	H	0.117
18	H	0.116
19	H	0.144

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

	x	y	z	Total
	0.329	1.110	1.229	1.689
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.774	-2.443	-0.620
y	-2.443	-46.145	-2.306
z	-0.620	-2.306	-45.299

Traceless
	x	y	z
x	2.949	-2.443	-0.620
y	-2.443	-2.109	-2.306
z	-0.620	-2.306	-0.840

Polar
3z²-r²	-1.680
x²-y²	3.372
xy	-2.443
xz	-0.620
yz	-2.306

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

	x	y	z
x	10.470	-0.466	0.009
y	-0.466	9.628	-0.155
z	0.009	-0.155	8.495

<r²> (average value of r²) Å²

<r²>	215.670
(<r²>)^1/2	14.686

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B3LYP/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: B3LYP/6-31G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)