CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G(2df,p)

	hartrees
Energy at 0K	-310.345494
Energy at 298.15K
HF Energy	-309.078479
Nuclear repulsion energy	335.901475

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 QCISD/6-31G(2df,p)

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

A	B	C
0.11196	0.10090	0.06113

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

Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.764	-1.187	-0.508
C2	-1.690	-0.235	-0.031
C3	-1.071	1.097	0.418
C4	0.168	1.506	-0.392
C5	1.458	0.854	0.128
C6	1.557	-0.659	-0.093
C7	0.328	-1.446	0.355
H8	-2.363	-0.061	-0.876
H9	-2.290	-0.658	0.788
H10	-1.850	1.862	0.338
H11	-0.800	1.053	1.478
H12	0.022	1.264	-1.450
H13	0.287	2.593	-0.329
H14	2.322	1.332	-0.346
H15	1.540	1.068	1.202
H16	1.695	-0.868	-1.159
H17	2.441	-1.045	0.427
H18	0.069	-1.228	1.399
H19	0.535	-2.519	0.288

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4114	2.4833	2.8525	3.0836	2.4164	1.4157	1.9899	2.0706	3.3453	2.9944	2.7409	3.9271	3.9868	3.6496	2.5640	3.3419	2.0817	2.0233
C2	1.4114		1.5358	2.5723	3.3354	3.2759	2.3856	1.0933	1.0999	2.1351	2.1754	2.6818	3.4632	4.3188	3.6955	3.6246	4.2355	2.4755	3.2047
C3	2.4833	1.5358		1.5361	2.5572	3.2017	2.9031	2.1638	2.1689	1.0950	1.0954	2.1708	2.1540	3.4854	2.7266	3.7419	4.1141	2.7687	3.9584
C4	2.8525	2.5723	1.5361		1.5363	2.5896	3.0498	3.0160	3.4817	2.1754	2.1541	1.0954	1.0946	2.1609	2.1480	2.9258	3.5141	3.2703	4.0987
C5	3.0836	3.3354	2.5572	1.5363		1.5321	2.5729	4.0552	4.0954	3.4647	2.6381	2.1732	2.1455	1.0950	1.0974	2.1637	2.1595	2.8071	3.5008
C6	2.4164	3.2759	3.2017	2.5896	1.5321		1.5271	4.0418	3.9470	4.2603	3.3101	2.8098	3.4986	2.1478	2.1586	1.0952	1.0962	2.1835	2.1567
C7	1.4157	2.3856	2.9031	3.0498	2.5729	1.5271		3.2671	2.7682	3.9610	2.9636	3.2707	4.0965	3.4909	2.9173	2.1204	2.1523	1.0983	1.0945
H8	1.9899	1.0933	2.1638	3.0160	4.0552	4.0418	3.2671		1.7690	2.3308	3.0375	2.7879	3.7897	4.9159	4.5634	4.1474	5.0741	3.5286	3.9738
H9	2.0706	1.0999	2.1689	3.4817	4.0954	3.9470	2.7682	1.7690		2.5980	2.3727	3.7484	4.2963	5.1495	4.2222	4.4407	4.7611	2.5026	3.4193
H10	3.3453	2.1351	1.0950	2.1754	3.4647	4.2603	3.9610	2.3308	2.5980		1.7488	2.6568	2.3548	4.2602	3.5877	4.7187	5.1843	3.7889	4.9883
H11	2.9944	2.1754	1.0954	2.1541	2.6381	3.3101	2.9636	3.0375	2.3727	1.7488		3.0489	2.6106	3.6258	2.3564	4.1080	4.0019	2.4422	3.9951
H12	2.7409	2.6818	2.1708	1.0954	2.1732	2.8098	3.2707	2.7879	3.7484	2.6568	3.0489		1.7588	2.5521	3.0619	2.7261	3.8353	3.7857	4.1945
H13	3.9271	3.4632	2.1540	1.0946	2.1455	3.4986	4.0965	3.7897	4.2963	2.3548	2.6106	1.7588		2.3932	2.4971	3.8278	4.2949	4.1987	5.1546
H14	3.9868	4.3188	3.4854	2.1609	1.0950	2.1478	3.4909	4.9159	5.1495	4.2602	3.6258	2.5521	2.3932		1.7531	2.4287	2.5030	3.8308	4.2928
H15	3.6496	3.6955	2.7266	2.1480	1.0974	2.1586	2.9173	4.5634	4.2222	3.5877	2.3564	3.0619	2.4971	1.7531		3.0576	2.4248	2.7344	3.8361
H16	2.5640	3.6246	3.7419	2.9258	2.1637	1.0952	2.1204	4.1474	4.4407	4.7187	4.1080	2.7261	3.8278	2.4287	3.0576		1.7618	3.0533	2.4830
H17	3.3419	4.2355	4.1141	3.5141	2.1595	1.0962	2.1523	5.0741	4.7611	5.1843	4.0019	3.8353	4.2949	2.5030	2.4248	1.7618		2.5708	2.4138
H18	2.0817	2.4755	2.7687	3.2703	2.8071	2.1835	1.0983	3.5286	2.5026	3.7889	2.4422	3.7857	4.1987	3.8308	2.7344	3.0533	2.5708		1.7666
H19	2.0233	3.2047	3.9584	4.0987	3.5008	2.1567	1.0945	3.9738	3.4193	4.9883	3.9951	4.1945	5.1546	4.2928	3.8361	2.4830	2.4138	1.7666

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.764	O1	C2	H8	104.487
O1	C2	H9	110.460	O1	C7	C6	110.340
O1	C7	H18	111.170	O1	C7	H19	106.724
C2	O1	C7	115.093	C2	C3	C4	113.728
C2	C3	H10	107.315	C2	C3	H11	110.416
C3	C2	H8	109.629	C3	C2	H9	109.638
C3	C4	C5	112.674	C3	C4	H12	110.037
C3	C4	H13	108.766	C4	C3	H10	110.419
C4	C3	H11	108.730	C4	C5	C6	115.120
C4	C5	H14	109.260	C4	C5	H15	108.136
C5	C4	H12	110.209	C5	C4	H13	108.093
C5	C6	C7	114.499	C5	C6	H16	109.758
C5	C6	H17	109.373	C6	C5	H14	108.529
C6	C5	H15	109.242	C6	C7	H18	111.499
C6	C7	H19	109.600	C7	C6	H16	106.759
C7	C6	H17	109.154	H8	C2	H9	107.525
H10	C3	H11	105.949	H12	C4	H13	106.862
H14	C5	H15	106.188	H16	C6	H17	107.017
H18	C7	H19	107.338

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: QCISD/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: QCISD/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)