CCCBDB calculation results Page

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

Energy calculated at CCD/aug-cc-pVDZ

	hartrees
Energy at 0K	-310.231774
Energy at 298.15K
HF Energy	-309.078926
Nuclear repulsion energy	333.414004

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/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at CCD/aug-cc-pVDZ

A	B	C
0.11040	0.09939	0.06020

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

Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.806	-1.190	-0.504
C2	-1.710	-0.189	-0.039
C3	-1.045	1.123	0.423
C4	0.207	1.516	-0.390
C5	1.490	0.826	0.124
C6	1.548	-0.697	-0.100
C7	0.300	-1.461	0.360
H8	-2.367	0.007	-0.902
H9	-2.340	-0.597	0.779
H10	-1.813	1.915	0.353
H11	-0.770	1.060	1.491
H12	0.053	1.288	-1.461
H13	0.352	2.608	-0.312
H14	2.370	1.286	-0.361
H15	1.584	1.039	1.207
H16	1.682	-0.913	-1.175
H17	2.431	-1.108	0.427
H18	0.045	-1.228	1.413
H19	0.484	-2.547	0.297

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4267	2.5034	2.8922	3.1193	2.4397	1.4296	2.0073	2.0849	3.3749	3.0074	2.7923	3.9760	4.0302	3.6893	2.5926	3.3690	2.0978	2.0361
C2	1.4267		1.5418	2.5901	3.3609	3.2985	2.4119	1.1026	1.1092	2.1428	2.1877	2.7043	3.4862	4.3506	3.7301	3.6505	4.2669	2.5036	3.2380
C3	2.5034	1.5418		1.5440	2.5696	3.2111	2.9137	2.1787	2.1820	1.1053	1.1055	2.1864	2.1674	3.5076	2.7451	3.7603	4.1302	2.7743	3.9776
C4	2.8922	2.5901	1.5440		1.5440	2.6036	3.0712	3.0274	3.5097	2.1893	2.1684	1.1057	1.1047	2.1749	2.1615	2.9486	3.5347	3.2873	4.1298
C5	3.1193	3.3609	2.5696	1.5440		1.5401	2.5884	4.0737	4.1373	3.4851	2.6512	2.1883	2.1587	1.1052	1.1078	2.1794	2.1719	2.8227	3.5239
C6	2.4397	3.2985	3.2111	2.6036	1.5401		1.5343	4.0584	3.9873	4.2808	3.3151	2.8337	3.5212	2.1621	2.1728	1.1052	1.1064	2.1980	2.1713
C7	1.4296	2.4119	2.9137	3.0712	2.5884	1.5343		3.2959	2.8087	3.9826	2.9624	3.3067	4.1245	3.5143	2.9352	2.1374	2.1606	1.1081	1.1034
H8	2.0073	1.1026	2.1787	3.0274	4.0737	4.0584	3.2959		1.7863	2.3494	3.0640	2.7941	3.8087	4.9362	4.5960	4.1618	5.1016	3.5645	4.0112
H9	2.0849	1.1092	2.1820	3.5097	4.1373	3.9873	2.8087	1.7863		2.6018	2.3914	3.7805	4.3253	5.1985	4.2729	4.4826	4.8104	2.5471	3.4648
H10	3.3749	2.1428	1.1053	2.1893	3.4851	4.2808	3.9826	2.3494	2.6018		1.7656	2.6763	2.3684	4.2897	3.6108	4.7489	5.2108	3.8020	5.0187
H11	3.0074	2.1877	1.1055	2.1684	2.6512	3.3151	2.9624	3.0640	2.3914	1.7656		3.0731	2.6281	3.6521	2.3710	4.1250	4.0091	2.4296	4.0006
H12	2.7923	2.7043	2.1864	1.1057	2.1883	2.8337	3.3067	2.7941	3.7805	2.6763	3.0731		1.7757	2.5650	3.0859	2.7540	3.8675	3.8198	4.2407
H13	3.9760	3.4862	2.1674	1.1047	2.1587	3.5212	4.1245	3.8087	4.3253	2.3684	2.6281	1.7757		2.4129	2.5070	3.8624	4.3215	4.2173	5.1927
H14	4.0302	4.3506	3.5076	2.1749	1.1052	2.1621	3.5143	4.9362	5.1985	4.2897	3.6521	2.5650	2.4129		1.7706	2.4442	2.5210	3.8565	4.3224
H15	3.6893	3.7301	2.7451	2.1615	1.1078	2.1728	2.9352	4.5960	4.2729	3.6108	2.3710	3.0859	2.5070	1.7706		3.0814	2.4362	2.7480	3.8599
H16	2.5926	3.6505	3.7603	2.9486	2.1794	1.1052	2.1374	4.1618	4.4826	4.7489	4.1250	2.7540	3.8624	2.4442	3.0814		1.7785	3.0789	2.5045
H17	3.3690	4.2669	4.1302	3.5347	2.1719	1.1064	2.1606	5.1016	4.8104	5.2108	4.0091	3.8675	4.3215	2.5210	2.4362	1.7785		2.5843	2.4244
H18	2.0978	2.5036	2.7743	3.2873	2.8227	2.1980	1.1081	3.5645	2.5471	3.8020	2.4296	3.8198	4.2173	3.8565	2.7480	3.0789	2.5843		1.7827
H19	2.0361	3.2380	3.9776	4.1298	3.5239	2.1713	1.1034	4.0112	3.4648	5.0187	4.0006	4.2407	5.1927	4.3224	3.8599	2.5045	2.4244	1.7827

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.929	O1	C2	H8	104.323
O1	C2	H9	109.975	O1	C7	C6	110.753
O1	C7	H18	110.883	O1	C7	H19	106.281
C2	O1	C7	115.219	C2	C3	C4	114.142
C2	C3	H10	106.932	C2	C3	H11	110.374
C3	C2	H8	109.840	C3	C2	H9	109.709
C3	C4	C5	112.636	C3	C4	H12	110.111
C3	C4	H13	108.696	C4	C3	H10	110.356
C4	C3	H11	108.729	C4	C5	C6	115.173
C4	C5	H14	109.240	C4	C5	H15	108.070
C5	C4	H12	110.262	C5	C4	H13	108.032
C5	C6	C7	114.693	C5	C6	H16	109.856
C5	C6	H17	109.209	C6	C5	H14	108.519
C6	C5	H15	109.198	C6	C7	H18	111.559
C6	C7	H19	109.729	C7	C6	H16	107.019
C7	C6	H17	108.724	H8	C2	H9	107.733
H10	C3	H11	105.996	H12	C4	H13	106.904
H14	C5	H15	106.278	H16	C6	H17	107.057
H18	C7	H19	107.437

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: CCD/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)