CCCBDB calculation results Page

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

Energy calculated at TPSSh/aug-cc-pVQZ

	hartrees
Energy at 0K	-311.229680
Energy at 298.15K
HF Energy	-311.229680
Nuclear repulsion energy	335.037098

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 TPSSh/aug-cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	3067	69.94
2	A	3056	3056	84.05
3	A	3052	3052	9.17
4	A	3047	3047	75.83
5	A	3040	3040	20.72
6	A	3035	3035	47.54
7	A	3012	3012	16.53
8	A	3010	3010	36.34
9	A	3006	3006	29.75
10	A	2992	2992	22.06
11	A	2982	2982	39.28
12	A	2961	2961	81.78
13	A	1518	1518	4.05
14	A	1510	1510	3.71
15	A	1499	1499	4.48
16	A	1495	1495	5.10
17	A	1490	1490	3.13
18	A	1479	1479	2.26
19	A	1413	1413	5.38
20	A	1398	1398	8.05
21	A	1390	1390	2.12
22	A	1384	1384	0.80
23	A	1378	1378	0.60
24	A	1363	1363	0.25
25	A	1322	1322	3.68
26	A	1309	1309	5.85
27	A	1281	1281	3.24
28	A	1262	1262	15.05
29	A	1237	1237	1.63
30	A	1194	1194	4.24
31	A	1155	1155	54.35
32	A	1120	1120	67.75
33	A	1104	1104	6.37
34	A	1039	1039	3.70
35	A	1024	1024	7.32
36	A	1000	1000	16.24
37	A	981	981	15.61
38	A	900	900	0.44
39	A	893	893	2.88
40	A	847	847	2.48
41	A	821	821	4.46
42	A	806	806	6.24
43	A	750	750	1.17
44	A	553	553	5.62
45	A	485	485	1.95
46	A	399	399	1.32
47	A	340	340	0.58
48	A	308	308	0.12
49	A	263	263	2.03
50	A	182	182	1.96
51	A	135	135	2.49

Unscaled Zero Point Vibrational Energy (zpe) 38142.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 38142.6 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 TPSSh/aug-cc-pVQZ

A	B	C
0.11118	0.10040	0.06057

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

Geometric Data calculated at TPSSh/aug-cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.807	-1.194	-0.491
C2	-1.705	-0.186	-0.042
C3	-1.042	1.118	0.417
C4	0.207	1.514	-0.384
C5	1.481	0.824	0.124
C6	1.541	-0.689	-0.104
C7	0.307	-1.460	0.358
H8	-2.345	0.004	-0.905
H9	-2.338	-0.582	0.764
H10	-1.801	1.903	0.349
H11	-0.772	1.052	1.476
H12	0.056	1.299	-1.446
H13	0.349	2.595	-0.298
H14	2.353	1.282	-0.352
H15	1.574	1.030	1.196
H16	1.670	-0.900	-1.170
H17	2.421	-1.095	0.407
H18	0.060	-1.239	1.404
H19	0.493	-2.533	0.284

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4223	2.4951	2.8935	3.1113	2.4325	1.4254	1.9931	2.0721	3.3595	2.9856	2.8056	3.9658	4.0165	3.6682	2.5845	3.3516	2.0843	2.0211
C2	1.4223		1.5335	2.5810	3.3458	3.2852	2.4143	1.0913	1.0989	2.1279	2.1696	2.6979	3.4669	4.3261	3.7092	3.6287	4.2483	2.5126	3.2322
C3	2.4951	1.5335		1.5353	2.5567	3.1956	2.9102	2.1651	2.1663	1.0942	1.0945	2.1702	2.1513	3.4845	2.7305	3.7341	4.1099	2.7828	3.9637
C4	2.8935	2.5810	1.5353		1.5353	2.5914	3.0667	3.0107	3.4913	2.1725	2.1514	1.0942	1.0933	2.1588	2.1446	2.9302	3.5127	3.2857	4.1125
C5	3.1113	3.3458	2.5567	1.5353		1.5313	2.5780	4.0456	4.1195	3.4623	2.6374	2.1720	2.1437	1.0939	1.0964	2.1631	2.1558	2.8127	3.5032
C6	2.4325	3.2852	3.1956	2.5914	1.5313		1.5264	4.0281	3.9766	4.2543	3.2986	2.8212	3.4993	2.1465	2.1557	1.0940	1.0955	2.1839	2.1563
C7	1.4254	2.4143	2.9102	3.0667	2.5780	1.5264		3.2819	2.8162	3.9691	2.9537	3.3057	4.1076	3.4939	2.9161	2.1223	2.1455	1.0973	1.0925
H8	1.9931	1.0913	2.1651	3.0107	4.0456	4.0281	3.2819		1.7688	2.3400	3.0399	2.7816	3.7869	4.9000	4.5632	4.1237	5.0641	3.5582	3.9884
H9	2.0721	1.0989	2.1663	3.4913	4.1195	3.9766	2.8162	1.7688		2.5766	2.3731	3.7626	4.2949	5.1697	4.2528	4.4611	4.7998	2.5675	3.4719
H10	3.3595	2.1279	1.0942	2.1725	3.4623	4.2543	3.9691	2.3400	2.5766		1.7471	2.6529	2.3500	4.2582	3.5874	4.7129	5.1789	3.8012	4.9954
H11	2.9856	2.1696	1.0945	2.1514	2.6374	3.2986	2.9537	3.0399	2.3731	1.7471		3.0468	2.6048	3.6273	2.3623	4.0953	3.9937	2.4386	3.9851
H12	2.8056	2.6979	2.1702	1.0942	2.1720	2.8212	3.3057	2.7816	3.7626	2.6529	3.0468		1.7554	2.5437	3.0587	2.7411	3.8417	3.8161	4.2275
H13	3.9658	3.4669	2.1513	1.0933	2.1437	3.4993	4.1076	3.7869	4.2949	2.3500	2.6048	1.7554		2.3957	2.4866	3.8361	4.2905	4.2046	5.1634
H14	4.0165	4.3261	3.4845	2.1588	1.0939	2.1465	3.4939	4.9000	5.1697	4.2582	3.6273	2.5437	2.3957		1.7515	2.4285	2.4970	3.8333	4.2922
H15	3.6682	3.7092	2.7305	2.1446	1.0964	2.1557	2.9161	4.5632	4.2528	3.5874	2.3623	3.0587	2.4866	1.7515		3.0547	2.4201	2.7347	3.8337
H16	2.5845	3.6287	3.7341	2.9302	2.1631	1.0940	2.1223	4.1237	4.4611	4.7129	4.0953	2.7411	3.8361	2.4285	3.0547		1.7578	3.0545	2.4831
H17	3.3516	4.2483	4.1099	3.5127	2.1558	1.0955	2.1455	5.0641	4.7998	5.1789	3.9937	3.8417	4.2905	2.4970	2.4201	1.7578		2.5665	2.4082
H18	2.0843	2.5126	2.7828	3.2857	2.8127	2.1839	1.0973	3.5582	2.5675	3.8012	2.4386	3.8161	4.2046	3.8333	2.7347	3.0545	2.5665		1.7663
H19	2.0211	3.2322	3.9637	4.1125	3.5032	2.1563	1.0925	3.9884	3.4719	4.9954	3.9851	4.2275	5.1634	4.2922	3.8337	2.4831	2.4082	1.7663

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.103	O1	C2	H8	104.143
O1	C2	H9	109.875	O1	C7	C6	110.941
O1	C7	H18	110.755	O1	C7	H19	106.022
C2	O1	C7	115.943	C2	C3	C4	114.505
C2	C3	H10	106.964	C2	C3	H11	110.173
C3	C2	H8	110.004	C3	C2	H9	109.649
C3	C4	C5	112.744	C3	C4	H12	110.114
C3	C4	H13	108.688	C4	C3	H10	110.300
C4	C3	H11	108.630	C4	C5	C6	115.352
C4	C5	H14	109.231	C4	C5	H15	107.992
C5	C4	H12	110.250	C5	C4	H13	108.098
C5	C6	C7	114.945	C5	C6	H16	109.845
C5	C6	H17	109.190	C6	C5	H14	108.557
C6	C5	H15	109.129	C6	C7	H18	111.641
C6	C7	H19	109.738	C7	C6	H16	107.018
C7	C6	H17	108.717	H8	C2	H9	107.724
H10	C3	H11	105.925	H12	C4	H13	106.732
H14	C5	H15	106.196	H16	C6	H17	106.807
H18	C7	H19	107.528

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.513
2	C	-0.762
3	C	-0.777
4	C	-0.696
5	C	-0.788
6	C	-0.735
7	C	-0.658
8	H	0.506
9	H	0.410
10	H	0.464
11	H	0.349
12	H	0.403
13	H	0.387
14	H	0.434
15	H	0.359
16	H	0.334
17	H	0.422
18	H	0.346
19	H	0.513

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

	x	y	z	Total
	0.377	0.878	0.960	1.355
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	12.413	-0.338	-0.106
y	-0.338	11.766	-0.160
z	-0.106	-0.160	10.101

<r²> (average value of r²) Å²

<r²>	211.927
(<r²>)^1/2	14.558

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: TPSSh/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: TPSSh/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)