CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-310.771036
Energy at 298.15K
HF Energy	-310.771036
Nuclear repulsion energy	336.183541

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	2976	76.41
2	A	3094	2966	82.21
3	A	3090	2962	6.85
4	A	3086	2958	79.85
5	A	3078	2950	23.21
6	A	3073	2946	43.87
7	A	3047	2920	16.01
8	A	3044	2917	31.60
9	A	3041	2914	34.88
10	A	3025	2900	24.21
11	A	3011	2886	45.55
12	A	2992	2868	82.81
13	A	1525	1462	7.68
14	A	1514	1451	5.68
15	A	1504	1441	8.28
16	A	1499	1437	7.16
17	A	1494	1432	5.57
18	A	1480	1419	4.21
19	A	1431	1372	3.78
20	A	1414	1355	7.41
21	A	1409	1351	1.97
22	A	1402	1344	3.92
23	A	1392	1334	0.33
24	A	1369	1312	0.13
25	A	1344	1288	3.58
26	A	1331	1276	15.52
27	A	1303	1249	4.81
28	A	1284	1231	20.41
29	A	1253	1201	2.40
30	A	1219	1168	8.30
31	A	1196	1146	104.37
32	A	1147	1099	14.26
33	A	1133	1086	3.80
34	A	1062	1018	5.60
35	A	1041	998	9.42
36	A	1036	993	13.24
37	A	997	955	8.27
38	A	917	879	3.45
39	A	912	874	0.48
40	A	872	835	2.30
41	A	839	804	4.97
42	A	821	787	6.57
43	A	769	737	0.98
44	A	571	547	5.95
45	A	503	482	2.24
46	A	416	399	1.63
47	A	356	341	0.61
48	A	321	307	0.12
49	A	273	261	2.36
50	A	192	184	2.23
51	A	141	135	2.37

Unscaled Zero Point Vibrational Energy (zpe) 38681.7 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 37076.4 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 PBE1PBE/6-311G*

A	B	C
0.11183	0.10137	0.06102

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.783	-1.192	-0.492
C2	-1.689	-0.215	-0.034
C3	-1.059	1.107	0.407
C4	0.187	1.511	-0.382
C5	1.462	0.837	0.128
C6	1.544	-0.669	-0.098
C7	0.320	-1.453	0.349
H8	-2.354	-0.044	-0.886
H9	-2.306	-0.621	0.783
H10	-1.831	1.881	0.321
H11	-0.801	1.070	1.473
H12	0.046	1.297	-1.448
H13	0.320	2.596	-0.301
H14	2.333	1.309	-0.342
H15	1.553	1.048	1.203
H16	1.681	-0.876	-1.166
H17	2.432	-1.066	0.411
H18	0.073	-1.249	1.402
H19	0.521	-2.527	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		1.4082	2.4834	2.8736	3.0890	2.4172	1.4117	1.9847	2.0663	3.3464	2.9955	2.7920	3.9492	3.9985	3.6530	2.5737	3.3413	2.0786	2.0157
C2	1.4082		1.5295	2.5727	3.3260	3.2649	2.3910	1.0938	1.1019	2.1305	2.1703	2.7008	3.4647	4.3121	3.6928	3.6154	4.2306	2.4970	3.2126
C3	2.4834	1.5295		1.5289	2.5507	3.1910	2.9088	2.1617	2.1642	1.0964	1.0972	2.1674	2.1486	3.4795	2.7315	3.7301	4.1114	2.7971	3.9649
C4	2.8736	2.5727	1.5289		1.5294	2.5830	3.0559	3.0214	3.4812	2.1687	2.1471	1.0968	1.0958	2.1558	2.1429	2.9233	3.5078	3.2885	4.1034
C5	3.0890	3.3260	2.5507	1.5294		1.5252	2.5690	4.0455	4.0933	3.4598	2.6428	2.1681	2.1404	1.0964	1.0991	2.1587	2.1544	2.8122	3.4960
C6	2.4172	3.2649	3.1910	2.5830	1.5252		1.5207	4.0251	3.9497	4.2503	3.3149	2.8160	3.4924	2.1436	2.1539	1.0967	1.0977	2.1799	2.1523
C7	1.4117	2.3910	2.9088	3.0559	2.5690	1.5207		3.2652	2.7889	3.9680	2.9809	3.2969	4.1008	3.4872	2.9162	2.1165	2.1473	1.1005	1.0949
H8	1.9847	1.0938	2.1617	3.0214	4.0455	4.0251	3.2652		1.7666	2.3314	3.0356	2.8060	3.8023	4.9086	4.5629	4.1288	5.0620	3.5459	3.9703
H9	2.0663	1.1019	2.1642	3.4812	4.0933	3.9497	2.7889	1.7666		2.5883	2.3664	3.7669	4.2914	5.1491	4.2256	4.4450	4.7727	2.5367	3.4480
H10	3.3464	2.1305	1.0964	2.1687	3.4598	4.2503	3.9680	2.3314	2.5883		1.7450	2.6445	2.3498	4.2550	3.5952	4.7059	5.1825	3.8198	4.9962
H11	2.9955	2.1703	1.0972	2.1471	2.6428	3.3149	2.9809	3.0356	2.3664	1.7450		3.0496	2.5940	3.6294	2.3699	4.1123	4.0170	2.4794	4.0164
H12	2.7920	2.7008	2.1674	1.0968	2.1681	2.8160	3.2969	2.8060	3.7669	2.6445	3.0496		1.7544	2.5407	3.0598	2.7341	3.8379	3.8220	4.2185
H13	3.9492	3.4647	2.1486	1.0958	2.1404	3.4924	4.1008	3.8023	4.2914	2.3498	2.5940	1.7544		2.3898	2.4859	3.8285	4.2864	4.2125	5.1579
H14	3.9985	4.3121	3.4795	2.1558	1.0964	2.1436	3.4872	4.9086	5.1491	4.2550	3.6294	2.5407	2.3898		1.7501	2.4256	2.4935	3.8338	4.2861
H15	3.6530	3.6928	2.7315	2.1429	1.0991	2.1539	2.9162	4.5629	4.2256	3.5952	2.3699	3.0598	2.4859	1.7501		3.0548	2.4216	2.7403	3.8357
H16	2.5737	3.6154	3.7301	2.9233	2.1587	1.0967	2.1165	4.1288	4.4450	4.7059	4.1123	2.7341	3.8285	2.4256	3.0548		1.7573	3.0529	2.4755
H17	3.3413	4.2306	4.1114	3.5078	2.1544	1.0977	2.1473	5.0620	4.7727	5.1825	4.0170	3.8379	4.2864	2.4935	2.4216	1.7573		2.5651	2.4089
H18	2.0786	2.4970	2.7971	3.2885	2.8122	2.1799	1.1005	3.5459	2.5367	3.8198	2.4794	3.8220	4.2125	3.8338	2.7403	3.0529	2.5651		1.7649
H19	2.0157	3.2126	3.9649	4.1034	3.4960	2.1523	1.0949	3.9703	3.4480	4.9962	4.0164	4.2185	5.1579	4.2861	3.8357	2.4755	2.4089	1.7649

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.356	O1	C2	H8	104.269
O1	C2	H9	110.215	O1	C7	C6	110.978
O1	C7	H18	111.064	O1	C7	H19	106.370
C2	O1	C7	115.966	C2	C3	C4	114.534
C2	C3	H10	107.304	C2	C3	H11	110.342
C3	C2	H8	109.869	C3	C2	H9	109.591
C3	C4	C5	113.027	C3	C4	H12	110.186
C3	C4	H13	108.774	C4	C3	H10	110.306
C4	C3	H11	108.570	C4	C5	C6	115.476
C4	C5	H14	109.260	C4	C5	H15	108.110
C5	C4	H12	110.205	C5	C4	H13	108.101
C5	C6	C7	115.006	C5	C6	H16	109.766
C5	C6	H17	109.364	C6	C5	H14	108.602
C6	C5	H15	109.243	C6	C7	H18	111.530
C6	C7	H19	109.668	C7	C6	H16	106.805
C7	C6	H17	109.117	H8	C2	H9	107.137
H10	C3	H11	105.397	H12	C4	H13	106.291
H14	C5	H15	105.712	H16	C6	H17	106.419
H18	C7	H19	107.013

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.333
2	C	-0.218
3	C	-0.518
4	C	-0.427
5	C	-0.454
6	C	-0.433
7	C	-0.252
8	H	0.216
9	H	0.206
10	H	0.229
11	H	0.224
12	H	0.231
13	H	0.226
14	H	0.225
15	H	0.215
16	H	0.227
17	H	0.214
18	H	0.200
19	H	0.223

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

	x	y	z	Total
	0.308	0.836	0.971	1.318
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.748	-2.160	-0.520
y	-2.160	-45.660	-1.785
z	-0.520	-1.785	-45.307

Traceless
	x	y	z
x	1.736	-2.160	-0.520
y	-2.160	-1.133	-1.785
z	-0.520	-1.785	-0.603

Polar
3z²-r²	-1.207
x²-y²	1.913
xy	-2.160
xz	-0.520
yz	-1.785

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

	x	y	z
x	11.049	-0.366	-0.100
y	-0.366	10.353	-0.185
z	-0.100	-0.185	9.091

<r²> (average value of r²) Å²

<r²>	210.657
(<r²>)^1/2	14.514

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: PBE1PBE/6-311G*

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: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)