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	-66.632548
Energy at 298.15K	-66.637224
Nuclear repulsion energy	162.589917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3390	3063	0.00
2	A_g	1972	1782	0.00
3	A_g	1814	1638	0.00
4	A_g	1251	1130	0.00
5	A_g	807	729	0.00
6	A_g	473	428	0.00
7	A_u	1093	987	0.00
8	A_u	365	330	0.00
9	B_1g	819	740	0.00
10	B_1u	3371	3045	3.66
11	B_1u	1949	1760	776.60
12	B_1u	1490	1346	2.58
13	B_1u	1015	917	17.40
14	B_1u	795	718	0.16
15	B_2g	1069	966	0.00
16	B_2g	818	739	0.00
17	B_2g	200	181	0.00
18	B_2u	3389	3061	10.57
19	B_2u	1794	1621	8.19
20	B_2u	1419	1282	108.25
21	B_2u	1163	1050	45.79
22	B_2u	442	400	36.38
23	B_3g	3371	3045	0.00
24	B_3g	1515	1369	0.00
25	B_3g	1325	1197	0.00
26	B_3g	638	576	0.00
27	B_3g	481	435	0.00
28	B_3u	981	886	125.80
29	B_3u	556	502	1.76
30	B_3u	95	86	18.13

Atom	y (Å)	z (Å)
C1	0.000	1.446
C2	0.000	-1.446
C3	1.281	0.665
C4	-1.281	0.665
C5	-1.281	-0.665
C6	1.281	-0.665
O7	0.000	2.645
O8	0.000	-2.645
H9	2.186	1.247
H10	-2.186	1.247
H11	-2.186	-1.247
H12	2.186	-1.247

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.8918	1.5006	1.5006	2.4690	2.4690	1.1994	4.0912	2.1955	2.1955	3.4687	3.4687
C2	2.8918		2.4690	2.4690	1.5006	1.5006	4.0912	1.1994	3.4687	3.4687	2.1955	2.1955
C3	1.5006	2.4690		2.5624	2.8868	1.3294	2.3589	3.5493	1.0763	3.5162	3.9597	2.1152
C4	1.5006	2.4690	2.5624		1.3294	2.8868	2.3589	3.5493	3.5162	1.0763	2.1152	3.9597
C5	2.4690	1.5006	2.8868	1.3294		2.5624	3.5493	2.3589	3.9597	2.1152	1.0763	3.5162
C6	2.4690	1.5006	1.3294	2.8868	2.5624		3.5493	2.3589	2.1152	3.9597	3.5162	1.0763
O7	1.1994	4.0912	2.3589	2.3589	3.5493	3.5493		5.2906	2.5954	2.5954	4.4643	4.4643
O8	4.0912	1.1994	3.5493	3.5493	2.3589	2.3589	5.2906		4.4643	4.4643	2.5954	2.5954
H9	2.1955	3.4687	1.0763	3.5162	3.9597	2.1152	2.5954	4.4643		4.3729	5.0341	2.4939
H10	2.1955	3.4687	3.5162	1.0763	2.1152	3.9597	2.5954	4.4643	4.3729		2.4939	5.0341
H11	3.4687	2.1955	3.9597	2.1152	1.0763	3.5162	4.4643	2.5954	5.0341	2.4939		4.3729
H12	3.4687	2.1955	2.1152	3.9597	3.5162	1.0763	4.4643	2.5954	2.4939	5.0341	4.3729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.371	C1	C3	H9	115.880
C1	C4	C5	121.371	C1	C4	H10	115.880
C2	C5	C4	121.371	C2	C5	H11	115.880
C2	C6	C3	121.371	C2	C6	H12	115.880
C3	C1	C4	117.257	C3	C1	O7	121.371
C3	C6	H12	122.749	C4	C1	O7	121.371
C4	C5	H11	122.749	C5	C2	C6	117.257
C5	C2	O8	121.371	C5	C4	H10	122.749
C6	C2	O8	121.371	C6	C3	H9	122.749

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: HF/CEP-121G*

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	0.365
2	C	0.365
3	C	-0.280
4	C	-0.280
5	C	-0.280
6	C	-0.280
7	O	-0.346
8	O	-0.346
9	H	0.271
10	H	0.271
11	H	0.271
12	H	0.271

<r²>	190.013
(<r²>)^1/2	13.785

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)