CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVQZ

	hartrees
Energy at 0K	-311.218307
Energy at 298.15K
HF Energy	-311.218307
Nuclear repulsion energy	334.724085

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/aug-cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3066	2971	68.26
2	A	3055	2960	80.66
3	A	3052	2957	17.54
4	A	3047	2952	69.74
5	A	3040	2946	14.99
6	A	3036	2941	42.22
7	A	3015	2921	27.34
8	A	3014	2920	21.02
9	A	3008	2914	22.79
10	A	2995	2902	19.42
11	A	2983	2890	38.57
12	A	2962	2870	78.73
13	A	1514	1467	4.80
14	A	1506	1459	3.90
15	A	1496	1450	6.06
16	A	1493	1446	5.53
17	A	1488	1442	3.69
18	A	1475	1430	3.05
19	A	1419	1375	4.17
20	A	1403	1360	6.75
21	A	1393	1350	2.45
22	A	1390	1347	0.68
23	A	1383	1340	0.57
24	A	1371	1328	0.10
25	A	1328	1287	3.79
26	A	1314	1273	7.74
27	A	1287	1247	4.56
28	A	1270	1230	14.04
29	A	1242	1203	1.61
30	A	1204	1167	4.00
31	A	1163	1126	65.25
32	A	1128	1093	61.98
33	A	1107	1072	4.16
34	A	1045	1012	1.63
35	A	1031	999	9.91
36	A	1004	973	16.82
37	A	987	956	14.35
38	A	909	881	0.15
39	A	898	870	2.96
40	A	849	822	3.10
41	A	829	803	3.52
42	A	811	786	7.28
43	A	752	729	1.44
44	A	568	550	6.00
45	A	503	487	2.04
46	A	410	398	1.41
47	A	350	339	0.57
48	A	321	311	0.17
49	A	275	267	2.21
50	A	187	181	2.20
51	A	131	127	2.32

Unscaled Zero Point Vibrational Energy (zpe) 38250.9 cm^-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 37061.3 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/aug-cc-pVQZ

A	B	C
0.11048	0.10049	0.06017

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

Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.798	-1.211	-0.476
C2	-1.701	-0.206	-0.041
C3	-1.062	1.116	0.405
C4	0.194	1.526	-0.376
C5	1.471	0.840	0.129
C6	1.548	-0.671	-0.109
C7	0.329	-1.466	0.350
H8	-2.345	-0.033	-0.904
H9	-2.333	-0.596	0.767
H10	-1.831	1.886	0.312
H11	-0.812	1.073	1.468
H12	0.055	1.326	-1.442
H13	0.327	2.605	-0.278
H14	2.339	1.309	-0.339
H15	1.562	1.039	1.202
H16	1.679	-0.871	-1.176
H17	2.434	-1.069	0.394
H18	0.096	-1.270	1.403
H19	0.536	-2.534	0.259

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4192	2.5019	2.9129	3.1178	2.4357	1.4211	1.9910	2.0689	3.3587	2.9994	2.8463	3.9836	4.0265	3.6677	2.5959	3.3506	2.0819	2.0173
C2	1.4192		1.5346	2.5889	3.3441	3.2830	2.4215	1.0902	1.0977	2.1259	2.1688	2.7195	3.4748	4.3250	3.7076	3.6262	4.2467	2.5392	3.2421
C3	2.5019	1.5346		1.5345	2.5624	3.2043	2.9335	2.1631	2.1625	1.0926	1.0927	2.1686	2.1482	3.4864	2.7435	3.7354	4.1223	2.8337	3.9866
C4	2.9129	2.5889	1.5345		1.5351	2.5944	3.0822	3.0258	3.4919	2.1687	2.1490	1.0930	1.0919	2.1562	2.1446	2.9305	3.5135	3.3159	4.1235
C5	3.1178	3.3441	2.5624	1.5351		1.5311	2.5826	4.0485	4.1154	3.4684	2.6570	2.1699	2.1423	1.0924	1.0949	2.1614	2.1543	2.8226	3.5034
C6	2.4357	3.2830	3.2043	2.5944	1.5311		1.5264	4.0247	3.9797	4.2584	3.3317	2.8275	3.5000	2.1445	2.1548	1.0928	1.0939	2.1810	2.1524
C7	1.4211	2.4215	2.9335	3.0822	2.5826	1.5264		3.2833	2.8320	3.9884	3.0002	3.3298	4.1197	3.4955	2.9197	2.1220	2.1426	1.0962	1.0912
H8	1.9910	1.0902	2.1631	3.0258	4.0485	4.0247	3.2833		1.7630	2.3293	3.0327	2.8110	3.8072	4.9053	4.5665	4.1191	5.0597	3.5792	3.9882
H9	2.0689	1.0977	2.1625	3.4919	4.1154	3.9797	2.8320	1.7630		2.5727	2.3639	3.7789	4.2914	5.1652	4.2470	4.4657	4.8052	2.5997	3.4992
H10	3.3587	2.1259	1.0926	2.1687	3.4684	4.2584	3.9884	2.3293	2.5727		1.7419	2.6358	2.3503	4.2595	3.6087	4.7043	5.1894	3.8557	5.0141
H11	2.9994	2.1688	1.0927	2.1490	2.6570	3.3317	3.0002	3.0327	2.3639	1.7419		3.0470	2.5875	3.6402	2.3899	4.1196	4.0349	2.5141	4.0360
H12	2.8463	2.7195	2.1686	1.0930	2.1699	2.8275	3.3298	2.8110	3.7789	2.6358	3.0470		1.7501	2.5359	3.0566	2.7450	3.8430	3.8524	4.2459
H13	3.9836	3.4748	2.1482	1.0919	2.1423	3.5000	4.1197	3.8072	4.2914	2.3503	2.5875	1.7501		2.3933	2.4832	3.8357	4.2881	4.2308	5.1713
H14	4.0265	4.3250	3.4864	2.1562	1.0924	2.1445	3.4955	4.9053	5.1652	4.2595	3.6402	2.5359	2.3933		1.7465	2.4267	2.4905	3.8371	4.2873
H15	3.6677	3.7076	2.7435	2.1446	1.0949	2.1548	2.9197	4.5665	4.2470	3.6087	2.3899	3.0566	2.4832	1.7465		3.0519	2.4200	2.7436	3.8357
H16	2.5959	3.6262	3.7354	2.9305	2.1614	1.0928	2.1220	4.1191	4.4657	4.7043	4.1196	2.7450	3.8357	2.4267	3.0519		1.7533	3.0520	2.4759
H17	3.3506	4.2467	4.1223	3.5135	2.1543	1.0939	2.1426	5.0597	4.8052	5.1894	4.0349	3.8430	4.2881	2.4905	2.4200	1.7533		2.5549	2.4021
H18	2.0819	2.5392	2.8337	3.3159	2.8226	2.1810	1.0962	3.5792	2.5997	3.8557	2.5141	3.8524	4.2308	3.8371	2.7436	3.0520	2.5549		1.7605
H19	2.0173	3.2421	3.9866	4.1235	3.5034	2.1524	1.0912	3.9882	3.4992	5.0141	4.0360	4.2459	5.1713	4.2873	3.8357	2.4759	2.4021	1.7605

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.721	O1	C2	H8	104.246
O1	C2	H9	109.916	O1	C7	C6	111.404
O1	C7	H18	110.937	O1	C7	H19	106.087
C2	O1	C7	116.988	C2	C3	C4	115.034
C2	C3	H10	106.824	C2	C3	H11	110.137
C3	C2	H8	109.837	C3	C2	H9	109.355
C3	C4	C5	113.179	C3	C4	H12	110.110
C3	C4	H13	108.583	C4	C3	H10	110.141
C4	C3	H11	108.594	C4	C5	C6	115.583
C4	C5	H14	109.129	C4	C5	H15	108.094
C5	C4	H12	110.175	C5	C4	H13	108.083
C5	C6	C7	115.276	C5	C6	H16	109.789
C5	C6	H17	109.168	C6	C5	H14	108.494
C6	C5	H15	109.153	C6	C7	H18	111.476
C6	C7	H19	109.504	C7	C6	H16	107.062
C7	C6	H17	108.581	H8	C2	H9	107.376
H10	C3	H11	105.707	H12	C4	H13	106.454
H14	C5	H15	105.965	H16	C6	H17	106.607
H18	C7	H19	107.192

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	O	-0.825
2	C	-0.343
3	C	-0.581
4	C	-0.440
5	C	-0.536
6	C	-0.491
7	C	-0.224
8	H	0.384
9	H	0.293
10	H	0.369
11	H	0.238
12	H	0.273
13	H	0.266
14	H	0.330
15	H	0.224
16	H	0.222
17	H	0.327
18	H	0.190
19	H	0.325

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

	x	y	z	Total
	0.393	0.914	0.963	1.384
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.370	-2.182	-0.563
y	-2.182	-46.321	-1.802
z	-0.563	-1.802	-45.780

Traceless
	x	y	z
x	1.681	-2.182	-0.563
y	-2.182	-1.246	-1.802
z	-0.563	-1.802	-0.434

Polar
3z²-r²	-0.869
x²-y²	1.951
xy	-2.182
xz	-0.563
yz	-1.802

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

	x	y	z
x	12.332	-0.330	-0.098
y	-0.330	11.696	-0.153
z	-0.098	-0.153	10.101

<r²> (average value of r²) Å²

<r²>	212.999
(<r²>)^1/2	14.594

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B3LYP/aug-cc-pVQZ

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/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)