CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - 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
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-307.324547
Energy at 298.15K	-307.331127
HF Energy	-307.324547
Nuclear repulsion energy	268.806717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3222	3082	0.59
2	A₁	3183	3045	9.17
3	A₁	3011	2881	10.63
4	A₁	1779	1702	278.62
5	A₁	1723	1649	1.93
6	A₁	1452	1389	17.89
7	A₁	1427	1365	3.10
8	A₁	1201	1149	5.95
9	A₁	965	923	5.58
10	A₁	898	859	9.70
11	A₁	782	748	1.12
12	A₁	505	483	2.96
13	A₂	1210	1157	0.00
14	A₂	1011	967	0.00
15	A₂	750	717	0.00
16	A₂	359	343	0.00
17	B₁	3030	2898	7.27
18	B₁	1028	984	0.07
19	B₁	954	912	21.74
20	B₁	858	821	40.05
21	B₁	575	551	21.76
22	B₁	314	300	3.62
23	B₁	129	124	0.78
24	B₂	3220	3081	18.17
25	B₂	3183	3045	17.01
26	B₂	1687	1614	3.06
27	B₂	1436	1374	34.13
28	B₂	1395	1334	2.07
29	B₂	1285	1230	27.91
30	B₂	1149	1099	9.32
31	B₂	1007	964	6.45
32	B₂	576	551	0.89
33	B₂	452	432	14.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.112
C2	0.000	0.000	-1.820
C3	0.000	1.254	0.331
C4	0.000	-1.254	0.331
C5	0.000	1.255	-1.010
C6	0.000	-1.255	-1.010
O7	0.000	0.000	2.338
H8	0.000	2.175	0.907
H9	0.000	-2.175	0.907
H10	0.000	2.195	-1.559
H11	0.000	-2.195	-1.559
H12	0.868	0.000	-2.501
H13	-0.868	0.000	-2.501

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9317	1.4772	1.4772	2.4654	2.4654	1.2260	2.1849	2.1849	3.4576	3.4576	3.7155	3.7155
C2	2.9317		2.4894	2.4894	1.4932	1.4932	4.1576	3.4883	3.4883	2.2108	2.2108	1.1032	1.1032
C3	1.4772	2.4894		2.5076	1.3411	2.8445	2.3665	1.0869	3.4772	2.1116	3.9331	3.2161	3.2161
C4	1.4772	2.4894	2.5076		2.8445	1.3411	2.3665	3.4772	1.0869	3.9331	2.1116	3.2161	3.2161
C5	2.4654	1.4932	1.3411	2.8445		2.5094	3.5755	2.1270	3.9296	1.0892	3.4935	2.1329	2.1329
C6	2.4654	1.4932	2.8445	1.3411	2.5094		3.5755	3.9296	2.1270	3.4935	1.0892	2.1329	2.1329
O7	1.2260	4.1576	2.3665	2.3665	3.5755	3.5755		2.6036	2.6036	4.4729	4.4729	4.9159	4.9159
H8	2.1849	3.4883	1.0869	3.4772	2.1270	3.9296	2.6036		4.3506	2.4665	5.0186	4.1351	4.1351
H9	2.1849	3.4883	3.4772	1.0869	3.9296	2.1270	2.6036	4.3506		5.0186	2.4665	4.1351	4.1351
H10	3.4576	2.2108	2.1116	3.9331	1.0892	3.4935	4.4729	2.4665	5.0186		4.3908	2.5416	2.5416
H11	3.4576	2.2108	3.9331	2.1116	3.4935	1.0892	4.4729	5.0186	2.4665	4.3908		2.5416	2.5416
H12	3.7155	1.1032	3.2161	3.2161	2.1329	2.1329	4.9159	4.1351	4.1351	2.5416	2.5416		1.7358
H13	3.7155	1.1032	3.2161	3.2161	2.1329	2.1329	4.9159	4.1351	4.1351	2.5416	2.5416	1.7358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.961	C1	C3	H8	116.056
C1	C4	C6	121.961	C1	C4	H9	116.056
C2	C5	C3	122.790	C2	C5	H10	116.905
C2	C6	C4	122.790	C2	C6	H11	116.905
C3	C1	C4	116.156	C3	C1	O7	121.922
C3	C5	H10	120.305	C4	C1	O7	121.922
C4	C6	H11	120.305	C5	C2	C6	114.343
C5	C2	H12	109.551	C5	C2	H13	109.551
C5	C3	H8	121.983	C6	C2	H12	109.551
C6	C2	H13	109.551	C6	C4	H9	121.983
H12	C2	H13	103.762

All results from a given calculation for C₆H₆O (2,5-Cyclohexadienone)

using model chemistry: B3PW91/6-31G*

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

Number	Element	Mulliken
1	C	0.423
2	C	-0.414
3	C	-0.184
4	C	-0.184
5	C	-0.137
6	C	-0.137
7	O	-0.500
8	H	0.181
9	H	0.181
10	H	0.177
11	H	0.177
12	H	0.208
13	H	0.208

<r²>	187.158
(<r²>)^1/2	13.681

All results from a given calculation for C6H6O (2,5-Cyclohexadienone)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₆O (2,5-Cyclohexadienone)