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	-305.737583
Energy at 298.15K	-305.743802
Nuclear repulsion energy	269.688028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3088	2.06
2	A'	3140	3081	12.29
3	A'	3112	3054	7.50
4	A'	3107	3049	5.00
5	A'	2965	2910	1.22
6	A'	1751	1718	220.44
7	A'	1686	1655	19.68
8	A'	1615	1585	27.33
9	A'	1426	1399	10.77
10	A'	1372	1346	6.04
11	A'	1346	1321	38.42
12	A'	1315	1290	13.51
13	A'	1229	1206	13.00
14	A'	1153	1131	2.53
15	A'	1133	1112	9.01
16	A'	1004	985	12.91
17	A'	965	946	9.34
18	A'	930	912	1.14
19	A'	762	748	6.29
20	A'	569	558	0.54
21	A'	485	476	11.19
22	A'	440	431	8.19
23	A"	2993	2937	0.07
24	A"	1139	1118	3.99
25	A"	986	968	0.33
26	A"	948	930	1.00
27	A"	911	894	5.05
28	A"	793	778	2.20
29	A"	698	685	51.59
30	A"	517	507	10.99
31	A"	429	421	0.00
32	A"	259	254	0.33
33	A"	28	27	8.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.074	0.000
C2	1.259	0.351	0.000
C3	1.293	-1.004	0.000
C4	0.098	-1.808	0.000
C5	-1.116	-1.228	0.000
C6	-1.266	0.242	0.000
O7	-0.057	2.300	0.000
H8	2.170	0.960	0.000
H9	2.262	-1.520	0.000
H10	0.197	-2.899	0.000
H11	-2.027	-1.840	0.000
H12	-1.876	0.568	0.868
H13	-1.876	0.568	-0.868

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4521	2.4475	2.8840	2.5584	1.5152	1.2266	2.1727	3.4415	3.9782	3.5497	2.1285	2.1285
C2	1.4521		1.3553	2.4510	2.8520	2.5277	2.3513	1.0955	2.1223	3.4189	3.9494	3.2607	3.2607
C3	2.4475	1.3553		1.4396	2.4194	2.8465	3.5685	2.1507	1.0978	2.1889	3.4236	3.6427	3.6427
C4	2.8840	2.4510	1.4396		1.3463	2.4631	4.1105	3.4569	2.1826	1.0955	2.1261	3.2095	3.2095
C5	2.5584	2.8520	2.4194	1.3463		1.4778	3.6831	3.9476	3.3909	2.1256	1.0974	2.1347	2.1347
C6	1.5152	2.5277	2.8465	2.4631	1.4778		2.3866	3.5101	3.9438	3.4656	2.2167	1.1099	1.1099
O7	1.2266	2.3513	3.5685	4.1105	3.6831	2.3866		2.5983	4.4678	5.2048	4.5844	2.6577	2.6577
H8	2.1727	1.0955	2.1507	3.4569	3.9476	3.5101	2.5983		2.4810	4.3338	5.0449	4.1567	4.1567
H9	3.4415	2.1223	1.0978	2.1826	3.3909	3.9438	4.4678	2.4810		2.4834	4.3013	4.7158	4.7158
H10	3.9782	3.4189	2.1889	1.0955	2.1256	3.4656	5.2048	4.3338	2.4834		2.4639	4.1322	4.1322
H11	3.5497	3.9494	3.4236	2.1261	1.0974	2.2167	4.5844	5.0449	4.3013	2.4639		2.5639	2.5639
H12	2.1285	3.2607	3.6427	3.2095	2.1347	1.1099	2.6577	4.1567	4.7158	4.1322	2.5639		1.7361
H13	2.1285	3.2607	3.6427	3.2095	2.1347	1.1099	2.6577	4.1567	4.7158	4.1322	2.5639	1.7361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.308	C1	C2	H8	116.347
C1	C6	C5	117.474	C1	C6	H12	107.352
C1	C6	H13	107.352	C2	C1	C6	116.816
C2	C1	O7	122.525	C2	C3	C4	122.526
C2	C3	H9	119.428	C3	C2	H8	122.345
C3	C4	C5	120.520	C3	C4	H10	118.789
C4	C3	H9	118.046	C4	C5	C6	121.357
C4	C5	H11	120.590	C5	C4	H10	120.691
C5	C6	H12	110.357	C5	C6	H13	110.357
C6	C1	O7	120.658	C6	C5	H11	118.054
H12	C6	H13	102.904

All results from a given calculation for C₆H₆O (2,4-Cyclohexadienone)

using model chemistry: LSDA/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	0.381
2	C	-0.170
3	C	-0.159
4	C	-0.126
5	C	-0.120
6	C	-0.503
7	O	-0.435
8	H	0.169
9	H	0.170
10	H	0.161
11	H	0.168
12	H	0.232
13	H	0.232

	x	y	z	Total
	-0.470	-3.477	0.000	3.508
CHELPG
AIM
ESP

	x	y	z
x	10.846	0.029	0.000
y	0.029	12.285	0.000
z	0.000	0.000	4.334

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H6O (2,4-Cyclohexadienone)

using model chemistry: LSDA/6-31G*

States and conformations

All results from a given calculation for C₆H₆O (2,4-Cyclohexadienone)