CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-310.336756
Energy at 298.15K
HF Energy	-309.078710
Nuclear repulsion energy	336.092656

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

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

A	B	C
0.11207	0.10101	0.06117

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.769	-1.184	-0.506
C2	-1.690	-0.229	-0.033
C3	-1.066	1.100	0.418
C4	0.174	1.506	-0.391
C5	1.461	0.848	0.128
C6	1.554	-0.664	-0.094
C7	0.322	-1.447	0.354
H8	-2.359	-0.051	-0.878
H9	-2.294	-0.649	0.784
H10	-1.842	1.867	0.337
H11	-0.796	1.055	1.477
H12	0.028	1.267	-1.449
H13	0.297	2.591	-0.325
H14	2.326	1.323	-0.346
H15	1.545	1.062	1.201
H16	1.690	-0.874	-1.160
H17	2.436	-1.055	0.425
H18	0.065	-1.228	1.399
H19	0.525	-2.519	0.287

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4092	2.4815	2.8534	3.0833	2.4152	1.4132	1.9885	2.0680	3.3427	2.9913	2.7447	3.9272	3.9860	3.6483	2.5634	3.3392	2.0796	2.0210
C2	1.4092		1.5352	2.5720	3.3344	3.2735	2.3835	1.0926	1.0991	2.1336	2.1745	2.6820	3.4621	4.3167	3.6951	3.6213	4.2325	2.4759	3.2025
C3	2.4815	1.5352		1.5357	2.5565	3.1997	2.9008	2.1621	2.1676	1.0942	1.0946	2.1699	2.1530	3.4841	2.7266	3.7391	4.1115	2.7680	3.9555
C4	2.8534	2.5720	1.5357		1.5358	2.5888	3.0491	3.0137	3.4810	2.1741	2.1531	1.0946	1.0937	2.1597	2.1471	2.9246	3.5124	3.2698	4.0974
C5	3.0833	3.3344	2.5565	1.5358		1.5318	2.5724	4.0521	4.0956	3.4632	2.6377	2.1723	2.1444	1.0942	1.0965	2.1627	2.1583	2.8062	3.4991
C6	2.4152	3.2735	3.1997	2.5888	1.5318		1.5267	4.0377	3.9467	4.2574	3.3085	2.8097	3.4972	2.1468	2.1577	1.0944	1.0953	2.1822	2.1552
C7	1.4132	2.3835	2.9008	3.0491	2.5724	1.5267		3.2643	2.7684	3.9577	2.9613	3.2715	4.0947	3.4897	2.9164	2.1197	2.1511	1.0977	1.0937
H8	1.9885	1.0926	2.1621	3.0137	4.0521	4.0377	3.2643		1.7673	2.3287	3.0357	2.7858	3.7872	4.9115	4.5612	4.1422	5.0693	3.5283	3.9713
H9	2.0680	1.0991	2.1676	3.4810	4.0956	3.9467	2.7684	1.7673		2.5947	2.3724	3.7477	4.2943	5.1485	4.2236	4.4389	4.7607	2.5061	3.4195
H10	3.3427	2.1336	1.0942	2.1741	3.4632	4.2574	3.9577	2.3287	2.5947		1.7474	2.6546	2.3537	4.2584	3.5871	4.7150	5.1810	3.7874	4.9845
H11	2.9913	2.1745	1.0946	2.1531	2.6377	3.3085	2.9613	3.0357	2.3724	1.7474		3.0474	2.6084	3.6250	2.3574	4.1055	4.0001	2.4414	3.9921
H12	2.7447	2.6820	2.1699	1.0946	2.1723	2.8097	3.2715	2.7858	3.7477	2.6546	3.0474		1.7574	2.5500	3.0603	2.7261	3.8341	3.7864	4.1950
H13	3.9272	3.4621	2.1530	1.0937	2.1444	3.4972	4.0947	3.7872	4.2943	2.3537	2.6084	1.7574		2.3925	2.4950	3.8265	4.2927	4.1967	5.1521
H14	3.9860	4.3167	3.4841	2.1597	1.0942	2.1468	3.4897	4.9115	5.1485	4.2584	3.6250	2.5500	2.3925		1.7518	2.4274	2.5017	3.8290	4.2904
H15	3.6483	3.6951	2.7266	2.1471	1.0965	2.1577	2.9164	4.5612	4.2236	3.5871	2.3574	3.0603	2.4950	1.7518		3.0558	2.4235	2.7335	3.8339
H16	2.5634	3.6213	3.7391	2.9246	2.1627	1.0944	2.1197	4.1422	4.4389	4.7150	4.1055	2.7261	3.8265	2.4274	3.0558		1.7604	3.0516	2.4819
H17	3.3392	4.2325	4.1115	3.5124	2.1583	1.0953	2.1511	5.0693	4.7607	5.1810	4.0001	3.8341	4.2927	2.5017	2.4235	1.7604		2.5685	2.4115
H18	2.0796	2.4759	2.7680	3.2698	2.8062	2.1822	1.0977	3.5283	2.5061	3.7874	2.4414	3.7864	4.1967	3.8290	2.7335	3.0516	2.5685		1.7648
H19	2.0210	3.2025	3.9555	4.0974	3.4991	2.1552	1.0937	3.9713	3.4195	4.9845	3.9921	4.1950	5.1521	4.2904	3.8339	2.4819	2.4115	1.7648

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.804	O1	C2	H8	104.565
O1	C2	H9	110.457	O1	C7	C6	110.411
O1	C7	H18	111.211	O1	C7	H19	106.749
C2	O1	C7	115.234	C2	C3	C4	113.760
C2	C3	H10	107.291	C2	C3	H11	110.438
C3	C2	H8	109.574	C3	C2	H9	109.624
C3	C4	C5	112.676	C3	C4	H12	110.042
C3	C4	H13	108.765	C4	C3	H10	110.398
C4	C3	H11	108.723	C4	C5	C6	115.113
C4	C5	H14	109.254	C4	C5	H15	108.143
C5	C4	H12	110.218	C5	C4	H13	108.091
C5	C6	C7	114.506	C5	C6	H16	109.750
C5	C6	H17	109.361	C6	C5	H14	108.531
C6	C5	H15	109.244	C6	C7	H18	111.464
C6	C7	H19	109.552	C7	C6	H16	106.777
C7	C6	H17	109.147	H8	C2	H9	107.477
H10	C3	H11	105.946	H12	C4	H13	106.849
H14	C5	H15	106.191	H16	C6	H17	107.018
H18	C7	H19	107.282

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: CCD/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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C6H12O (Oxepane)

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

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)