CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/Def2TZVPP

	hartrees
Energy at 0K	-310.824431
Energy at 298.15K
HF Energy	-310.824431
Nuclear repulsion energy	336.628124

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	3093	77.66
2	A	3088	3088	48.64
3	A	3083	3083	12.60
4	A	3075	3075	67.15
5	A	3073	3073	25.77
6	A	3069	3069	22.49
7	A	3040	3040	25.78
8	A	3040	3040	19.38
9	A	3036	3036	20.13
10	A	3022	3022	21.15
11	A	3005	3005	39.91
12	A	2985	2985	76.30
13	A	1506	1506	5.91
14	A	1497	1497	5.40
15	A	1485	1485	7.75
16	A	1480	1480	7.03
17	A	1476	1476	5.02
18	A	1463	1463	3.41
19	A	1417	1417	3.46
20	A	1400	1400	5.33
21	A	1395	1395	3.36
22	A	1389	1389	1.99
23	A	1381	1381	0.13
24	A	1361	1361	0.24
25	A	1329	1329	4.92
26	A	1316	1316	14.26
27	A	1290	1290	6.94
28	A	1271	1271	20.05
29	A	1242	1242	2.09
30	A	1205	1205	13.73
31	A	1190	1190	96.01
32	A	1141	1141	11.36
33	A	1128	1128	3.69
34	A	1058	1058	6.27
35	A	1034	1034	11.16
36	A	1031	1031	9.27
37	A	993	993	8.14
38	A	915	915	2.63
39	A	907	907	0.97
40	A	868	868	2.13
41	A	835	835	5.04
42	A	820	820	5.76
43	A	767	767	0.86
44	A	568	568	5.47
45	A	499	499	2.16
46	A	413	413	1.49
47	A	352	352	0.61
48	A	319	319	0.15
49	A	273	273	1.98
50	A	189	189	1.82
51	A	138	138	2.45

Unscaled Zero Point Vibrational Energy (zpe) 38473.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 38473.4 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/Def2TZVPP

A	B	C
0.11221	0.10152	0.06114

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

Geometric Data calculated at PBE1PBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.814	-1.183	-0.482
C2	-1.692	-0.175	-0.043
C3	-1.028	1.122	0.411
C4	0.220	1.508	-0.378
C5	1.480	0.807	0.124
C6	1.525	-0.698	-0.105
C7	0.290	-1.455	0.351
H8	-2.336	0.023	-0.904
H9	-2.336	-0.556	0.763
H10	-1.783	1.911	0.338
H11	-0.765	1.062	1.472
H12	0.071	1.299	-1.443
H13	0.372	2.587	-0.292
H14	2.358	1.259	-0.347
H15	1.576	1.011	1.198
H16	1.652	-0.907	-1.172
H17	2.402	-1.115	0.402
H18	0.053	-1.240	1.402
H19	0.474	-2.531	0.278

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4075	2.4812	2.8843	3.0970	2.4188	1.4100	1.9865	2.0640	3.3438	2.9763	2.8051	3.9568	4.0055	3.6533	2.5751	3.3363	2.0755	2.0138
C2	1.4075		1.5262	2.5692	3.3253	3.2606	2.3929	1.0927	1.1001	2.1216	2.1644	2.6913	3.4572	4.3075	3.6916	3.6046	4.2248	2.5046	3.2172
C3	2.4812	1.5262		1.5263	2.5440	3.1775	2.8953	2.1560	2.1570	1.0943	1.0949	2.1625	2.1449	3.4725	2.7225	3.7152	4.0952	2.7806	3.9519
C4	2.8843	2.5692	1.5263		1.5267	2.5772	3.0522	3.0023	3.4783	2.1658	2.1430	1.0950	1.0936	2.1525	2.1375	2.9172	3.4999	3.2785	4.0993
C5	3.0970	3.3253	2.5440	1.5267		1.5228	2.5663	4.0291	4.1026	3.4517	2.6305	2.1643	2.1374	1.0942	1.0969	2.1559	2.1500	2.8035	3.4894
C6	2.4188	3.2606	3.1775	2.5772	1.5228		1.5191	4.0081	3.9602	4.2363	3.2899	2.8098	3.4863	2.1404	2.1489	1.0947	1.0954	2.1752	2.1472
C7	1.4100	2.3929	2.8953	3.0522	2.5663	1.5191		3.2641	2.8060	3.9530	2.9498	3.2948	4.0939	3.4831	2.9071	2.1151	2.1399	1.0986	1.0936
H8	1.9865	1.0927	2.1560	3.0023	4.0291	4.0081	3.2641		1.7652	2.3264	3.0321	2.7772	3.7795	4.8856	4.5492	4.1030	5.0445	3.5528	3.9768
H9	2.0640	1.1001	2.1570	3.4783	4.1026	3.9602	2.8060	1.7652		2.5635	2.3643	3.7559	4.2814	5.1540	4.2366	4.4462	4.7846	2.5662	3.4687
H10	3.3438	2.1216	1.0943	2.1658	3.4517	4.2363	3.9530	2.3264	2.5635		1.7446	2.6431	2.3457	4.2481	3.5824	4.6924	5.1650	3.7988	4.9825
H11	2.9763	2.1644	1.0949	2.1430	2.6305	3.2899	2.9498	3.0321	2.3643	1.7446		3.0417	2.5942	3.6192	2.3570	4.0868	3.9887	2.4435	3.9829
H12	2.8051	2.6913	2.1625	1.0950	2.1643	2.8098	3.2948	2.7772	3.7559	2.6431	3.0417		1.7535	2.5363	3.0531	2.7279	3.8300	3.8139	4.2185
H13	3.9568	3.4572	2.1449	1.0936	2.1374	3.4863	4.0939	3.7795	4.2814	2.3457	2.5942	1.7535		2.3895	2.4802	3.8238	4.2788	4.1973	5.1504
H14	4.0055	4.3075	3.4725	2.1525	1.0942	2.1404	3.4831	4.8856	5.1540	4.2481	3.6192	2.5363	2.3895		1.7493	2.4232	2.4901	3.8233	4.2780
H15	3.6533	3.6916	2.7225	2.1375	1.0969	2.1489	2.9071	4.5492	4.2366	3.5824	2.3570	3.0531	2.4802	1.7493		3.0494	2.4157	2.7251	3.8211
H16	2.5751	3.6046	3.7152	2.9172	2.1559	1.0947	2.1151	4.1030	4.4462	4.6924	4.0868	2.7279	3.8238	2.4232	3.0494		1.7559	3.0480	2.4745
H17	3.3363	4.2248	4.0952	3.4999	2.1500	1.0954	2.1399	5.0445	4.7846	5.1650	3.9887	3.8300	4.2788	2.4901	2.4157	1.7559		2.5558	2.3947
H18	2.0755	2.5046	2.7806	3.2785	2.8035	2.1752	1.0986	3.5528	2.5662	3.7988	2.4435	3.8139	4.1973	3.8233	2.7251	3.0480	2.5558		1.7626
H19	2.0138	3.2172	3.9519	4.0993	3.4894	2.1472	1.0936	3.9768	3.4687	4.9825	3.9829	4.2185	5.1504	4.2780	3.8211	2.4745	2.3947	1.7626

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.449	O1	C2	H8	104.526
O1	C2	H9	110.190	O1	C7	C6	111.284
O1	C7	H18	111.047	O1	C7	H19	106.413
C2	O1	C7	116.271	C2	C3	C4	114.638
C2	C3	H10	106.961	C2	C3	H11	110.246
C3	C2	H8	109.713	C3	C2	H9	109.363
C3	C4	C5	112.874	C3	C4	H12	110.084
C3	C4	H13	108.788	C4	C3	H10	110.384
C4	C3	H11	108.563	C4	C5	C6	115.369
C4	C5	H14	109.312	C4	C5	H15	108.001
C5	C4	H12	110.195	C5	C4	H13	108.178
C5	C6	C7	115.059	C5	C6	H16	109.820
C5	C6	H17	109.319	C6	C5	H14	108.644
C6	C5	H15	109.149	C6	C7	H18	111.383
C6	C7	H19	109.460	C7	C6	H16	106.914
C7	C6	H17	108.785	H8	C2	H9	107.217
H10	C3	H11	105.677	H12	C4	H13	106.490
H14	C5	H15	105.957	H16	C6	H17	106.595
H18	C7	H19	107.029

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.298
2	C	0.005
3	C	-0.143
4	C	-0.113
5	C	-0.136
6	C	-0.103
7	C	-0.003
8	H	0.074
9	H	0.060
10	H	0.076
11	H	0.063
12	H	0.062
13	H	0.075
14	H	0.071
15	H	0.055
16	H	0.062
17	H	0.058
18	H	0.050
19	H	0.085

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

	x	y	z	Total
	0.374	0.854	0.926	1.314
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.911	-2.131	-0.553
y	-2.131	-45.589	-1.696
z	-0.553	-1.696	-45.192

Traceless
	x	y	z
x	1.480	-2.131	-0.553
y	-2.131	-1.037	-1.696
z	-0.553	-1.696	-0.442

Polar
3z²-r²	-0.884
x²-y²	1.678
xy	-2.131
xz	-0.553
yz	-1.696

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

	x	y	z
x	11.851	-0.341	-0.100
y	-0.341	11.221	-0.176
z	-0.100	-0.176	9.696

<r²> (average value of r²) Å²

<r²>	210.176
(<r²>)^1/2	14.497

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: PBE1PBE/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)