CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-310.343575
Energy at 298.15K
HF Energy	-309.078550
Nuclear repulsion energy	335.971203

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/6-31G(2df,p)

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

A	B	C
0.11201	0.10094	0.06115

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.765	-1.186	-0.507
C2	-1.690	-0.233	-0.032
C3	-1.070	1.097	0.418
C4	0.170	1.506	-0.392
C5	1.459	0.852	0.128
C6	1.556	-0.660	-0.094
C7	0.326	-1.446	0.355
H8	-2.362	-0.058	-0.876
H9	-2.291	-0.656	0.786
H10	-1.848	1.863	0.338
H11	-0.799	1.054	1.478
H12	0.023	1.265	-1.450
H13	0.290	2.592	-0.328
H14	2.323	1.330	-0.346
H15	1.542	1.067	1.201
H16	1.694	-0.870	-1.159
H17	2.440	-1.048	0.426
H18	0.068	-1.227	1.399
H19	0.532	-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		1.4107	2.4826	2.8524	3.0833	2.4159	1.4149	1.9894	2.0699	3.3444	2.9933	2.7416	3.9268	3.9863	3.6490	2.5636	3.3410	2.0811	2.0227
C2	1.4107		1.5355	2.5721	3.3350	3.2751	2.3848	1.0931	1.0997	2.1346	2.1750	2.6817	3.4628	4.3181	3.6952	3.6236	4.2345	2.4753	3.2039
C3	2.4826	1.5355		1.5360	2.5569	3.2010	2.9022	2.1631	2.1683	1.0948	1.0952	2.1705	2.1537	3.4850	2.7264	3.7411	4.1131	2.7680	3.9572
C4	2.8524	2.5721	1.5360		1.5362	2.5894	3.0494	3.0151	3.4814	2.1750	2.1538	1.0951	1.0943	2.1605	2.1477	2.9254	3.5135	3.2697	4.0981
C5	3.0833	3.3350	2.5569	1.5362		1.5320	2.5726	4.0541	4.0954	3.4642	2.6378	2.1729	2.1451	1.0948	1.0971	2.1633	2.1590	2.8065	3.5001
C6	2.4159	3.2751	3.2010	2.5894	1.5320		1.5269	4.0405	3.9468	4.2593	3.3094	2.8097	3.4981	2.1475	2.1583	1.0950	1.0959	2.1830	2.1562
C7	1.4149	2.3848	2.9022	3.0494	2.5726	1.5269		3.2662	2.7681	3.9598	2.9625	3.2707	4.0958	3.4904	2.9168	2.1202	2.1519	1.0981	1.0942
H8	1.9894	1.0931	2.1631	3.0151	4.0541	4.0405	3.2662		1.7685	2.3301	3.0369	2.7870	3.7887	4.9144	4.5625	4.1458	5.0726	3.5283	3.9730
H9	2.0699	1.0997	2.1683	3.4814	4.0954	3.9468	2.7681	1.7685		2.5969	2.3725	3.7480	4.2956	5.1490	4.2224	4.4401	4.7608	2.5034	3.4191
H10	3.3444	2.1346	1.0948	2.1750	3.4642	4.2593	3.9598	2.3301	2.5969		1.7484	2.6561	2.3544	4.2596	3.5873	4.7176	5.1831	3.7880	4.9869
H11	2.9933	2.1750	1.0952	2.1538	2.6378	3.3094	2.9625	3.0369	2.3725	1.7484		3.0484	2.6100	3.6254	2.3564	4.1071	4.0010	2.4413	3.9937
H12	2.7416	2.6817	2.1705	1.0951	2.1729	2.8097	3.2707	2.7870	3.7480	2.6561	3.0484		1.7585	2.5515	3.0614	2.7261	3.8349	3.7855	4.1945
H13	3.9268	3.4628	2.1537	1.0943	2.1451	3.4981	4.0958	3.7887	4.2956	2.3544	2.6100	1.7585		2.3929	2.4964	3.8274	4.2941	4.1976	5.1536
H14	3.9863	4.3181	3.4850	2.1605	1.0948	2.1475	3.4904	4.9144	5.1490	4.2596	3.6254	2.5515	2.3929		1.7528	2.4283	2.5026	3.8300	4.2919
H15	3.6490	3.6952	2.7264	2.1477	1.0971	2.1583	2.9168	4.5625	4.2224	3.5873	2.3564	3.0614	2.4964	1.7528		3.0571	2.4243	2.7337	3.8352
H16	2.5636	3.6236	3.7411	2.9254	2.1633	1.0950	2.1202	4.1458	4.4401	4.7176	4.1071	2.7261	3.8274	2.4283	3.0571		1.7614	3.0527	2.4827
H17	3.3410	4.2345	4.1131	3.5135	2.1590	1.0959	2.1519	5.0726	4.7608	5.1831	4.0010	3.8349	4.2941	2.5026	2.4243	1.7614		2.5699	2.4131
H18	2.0811	2.4753	2.7680	3.2697	2.8065	2.1830	1.0981	3.5283	2.5034	3.7880	2.4413	3.7855	4.1976	3.8300	2.7337	3.0527	2.5699		1.7660
H19	2.0227	3.2039	3.9572	4.0981	3.5001	2.1562	1.0942	3.9730	3.4191	4.9869	3.9937	4.1945	5.1536	4.2919	3.8352	2.4827	2.4131	1.7660

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.770	O1	C2	H8	104.513
O1	C2	H9	110.468	O1	C7	C6	110.357
O1	C7	H18	111.185	O1	C7	H19	106.739
C2	O1	C7	115.127	C2	C3	C4	113.735
C2	C3	H10	107.310	C2	C3	H11	110.422
C3	C2	H8	109.607	C3	C2	H9	109.632
C3	C4	C5	112.671	C3	C4	H12	110.038
C3	C4	H13	108.765	C4	C3	H10	110.411
C4	C3	H11	108.726	C4	C5	C6	115.118
C4	C5	H14	109.257	C4	C5	H15	108.135
C5	C4	H12	110.211	C5	C4	H13	108.091
C5	C6	C7	114.496	C5	C6	H16	109.757
C5	C6	H17	109.365	C6	C5	H14	108.531
C6	C5	H15	109.240	C6	C7	H18	111.482
C6	C7	H19	109.588	C7	C6	H16	106.767
C7	C6	H17	109.154	H8	C2	H9	107.514
H10	C3	H11	105.952	H12	C4	H13	106.866
H14	C5	H15	106.195	H16	C6	H17	107.021
H18	C7	H19	107.321

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

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

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)