CCCBDB calculation results Page

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

Energy calculated at CCSD=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-310.407084
Energy at 298.15K
HF Energy	-309.078747
Nuclear repulsion energy	337.152925

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 CCSD=FULL/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at CCSD=FULL/6-31G(2df,p)

A	B	C
0.11291	0.10164	0.06167

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

Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.769	-1.180	-0.506
C2	-1.685	-0.223	-0.033
C3	-1.057	1.096	0.419
C4	0.176	1.497	-0.393
C5	1.457	0.843	0.129
C6	1.547	-0.664	-0.095
C7	0.318	-1.440	0.355
H8	-2.351	-0.038	-0.877
H9	-2.292	-0.641	0.781
H10	-1.830	1.865	0.344
H11	-0.784	1.046	1.476
H12	0.028	1.252	-1.447
H13	0.299	2.581	-0.333
H14	2.322	1.316	-0.342
H15	1.537	1.055	1.200
H16	1.678	-0.871	-1.160
H17	2.428	-1.056	0.421
H18	0.065	-1.220	1.398
H19	0.520	-2.512	0.291

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4069	2.4737	2.8415	3.0745	2.4080	1.4114	1.9858	2.0656	3.3349	2.9806	2.7268	3.9136	3.9770	3.6360	2.5519	3.3308	2.0792	2.0178
C2	1.4069		1.5292	2.5601	3.3225	3.2628	2.3767	1.0912	1.0976	2.1269	2.1680	2.6668	3.4484	4.3044	3.6789	3.6061	4.2212	2.4710	3.1954
C3	2.4737	1.5292		1.5303	2.5440	3.1849	2.8864	2.1545	2.1616	1.0927	1.0927	2.1648	2.1475	3.4715	2.7094	3.7210	4.0962	2.7535	3.9402
C4	2.8415	2.5601	1.5303		1.5304	2.5765	3.0350	2.9964	3.4702	2.1684	2.1487	1.0928	1.0923	2.1547	2.1413	2.9076	3.5005	3.2564	4.0819
C5	3.0745	3.3225	2.5440	1.5304		1.5262	2.5619	4.0364	4.0850	3.4491	2.6224	2.1668	2.1388	1.0927	1.0947	2.1560	2.1528	2.7938	3.4875
C6	2.4080	3.2628	3.1849	2.5765	1.5262		1.5215	4.0243	3.9379	4.2416	3.2899	2.7938	3.4845	2.1408	2.1519	1.0926	1.0938	2.1760	2.1492
C7	1.4114	2.3767	2.8864	3.0350	2.5619	1.5215		3.2575	2.7636	3.9426	2.9420	3.2531	4.0801	3.4788	2.9024	2.1139	2.1451	1.0958	1.0924
H8	1.9858	1.0912	2.1545	2.9964	4.0364	4.0243	3.2575		1.7654	2.3213	3.0285	2.7655	3.7658	4.8952	4.5415	4.1238	5.0555	3.5231	3.9659
H9	2.0656	1.0976	2.1616	3.4702	4.0850	3.9379	2.7636	1.7654		2.5856	2.3677	3.7324	4.2822	5.1369	4.2086	4.4254	4.7521	2.5049	3.4138
H10	3.3349	2.1269	1.0927	2.1684	3.4491	4.2416	3.9426	2.3213	2.5856		1.7453	2.6528	2.3461	4.2443	3.5670	4.6964	5.1641	3.7710	4.9688
H11	2.9806	2.1680	1.0927	2.1487	2.6224	3.2899	2.9420	3.0285	2.3677	1.7453		3.0408	2.6078	3.6090	2.3367	4.0846	3.9808	2.4212	3.9710
H12	2.7268	2.6668	2.1648	1.0928	2.1668	2.7938	3.2531	2.7655	3.7324	2.6528	3.0408		1.7555	2.5479	3.0536	2.7042	3.8180	3.7694	4.1750
H13	3.9136	3.4484	2.1475	1.0923	2.1388	3.4845	4.0801	3.7658	4.2822	2.3461	2.6078	1.7555		2.3860	2.4924	3.8081	4.2811	4.1832	5.1360
H14	3.9770	4.3044	3.4715	2.1547	1.0927	2.1408	3.4788	4.8952	5.1369	4.2443	3.6090	2.5479	2.3860		1.7502	2.4225	2.4942	3.8152	4.2784
H15	3.6360	3.6789	2.7094	2.1413	1.0947	2.1519	2.9024	4.5415	4.2086	3.5670	2.3367	3.0536	2.4924	1.7502		3.0492	2.4200	2.7164	3.8187
H16	2.5519	3.6061	3.7210	2.9076	2.1560	1.0926	2.1139	4.1238	4.4254	4.6964	4.0846	2.7042	3.8081	2.4225	3.0492		1.7593	3.0443	2.4774
H17	3.3308	4.2212	4.0962	3.5005	2.1528	1.0938	2.1451	5.0555	4.7521	5.1641	3.9808	3.8180	4.2811	2.4942	2.4200	1.7593		2.5621	2.4032
H18	2.0792	2.4710	2.7535	3.2564	2.7938	2.1760	1.0958	3.5231	2.5049	3.7710	2.4212	3.7694	4.1832	3.8152	2.7164	3.0443	2.5621		1.7619
H19	2.0178	3.1954	3.9402	4.0819	3.4875	2.1492	1.0924	3.9659	3.4138	4.9688	3.9710	4.1750	5.1360	4.2784	3.8187	2.4774	2.4032	1.7619

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.749	O1	C2	H8	104.589
O1	C2	H9	110.514	O1	C7	C6	110.321
O1	C7	H18	111.427	O1	C7	H19	106.702
C2	O1	C7	114.980	C2	C3	C4	113.600
C2	C3	H10	107.255	C2	C3	H11	110.454
C3	C2	H8	109.476	C3	C2	H9	109.658
C3	C4	C5	112.441	C3	C4	H12	110.119
C3	C4	H13	108.789	C4	C3	H10	110.407
C4	C3	H11	108.856	C4	C5	C6	114.906
C4	C5	H14	109.325	C4	C5	H15	108.171
C5	C4	H12	110.273	C5	C4	H13	108.116
C5	C6	C7	114.409	C5	C6	H16	109.722
C5	C6	H17	109.398	C6	C5	H14	108.528
C6	C5	H15	109.283	C6	C7	H18	111.447
C6	C7	H19	109.519	C7	C6	H16	106.778
C7	C6	H17	109.114	H8	C2	H9	107.517
H10	C3	H11	105.994	H12	C4	H13	106.916
H14	C5	H15	106.286	H16	C6	H17	107.153
H18	C7	H19	107.250

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: CCSD=FULL/6-31G(2df,p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C6H12O (Oxepane)

using model chemistry: CCSD=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)