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	-381.433605
Energy at 298.15K	-381.438098
Nuclear repulsion energy	323.796145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3204	3081	0.00
2	A_g	1748	1681	0.00
3	A_g	1692	1627	0.00
4	A_g	1161	1116	0.00
5	A_g	780	750	0.00
6	A_g	454	436	0.00
7	A_u	1034	994	0.00
8	A_u	339	326	0.00
9	B_1g	763	734	0.00
10	B_1u	3184	3062	1.89
11	B_1u	1751	1684	391.24
12	B_1u	1382	1329	7.57
13	B_1u	952	916	17.48
14	B_1u	758	729	0.41
15	B_2g	1040	1000	0.00
16	B_2g	824	792	0.00
17	B_2g	236	227	0.00
18	B_2u	3201	3079	3.97
19	B_2u	1657	1593	18.58
20	B_2u	1324	1273	78.91
21	B_2u	1083	1041	43.76
22	B_2u	414	398	24.15
23	B_3g	3184	3062	0.00
24	B_3g	1401	1347	0.00
25	B_3g	1236	1189	0.00
26	B_3g	603	580	0.00
27	B_3g	450	433	0.00
28	B_3u	920	885	78.03
29	B_3u	515	495	4.71
30	B_3u	92	89	13.55

Atom	y (Å)	z (Å)
C1	0.000	1.437
C2	0.000	-1.437
C3	1.263	0.667
C4	-1.263	0.667
C5	-1.263	-0.667
C6	1.263	-0.667
O7	0.000	2.653
O8	0.000	-2.653
H9	2.174	1.253
H10	-2.174	1.253
H11	-2.174	-1.253
H12	2.174	-1.253

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.8735	1.4787	1.4787	2.4540	2.4540	1.2164	4.0898	2.1818	2.1818	3.4589	3.4589
C2	2.8735		2.4540	2.4540	1.4787	1.4787	4.0898	1.2164	3.4589	3.4589	2.1818	2.1818
C3	1.4787	2.4540		2.5256	2.8566	1.3348	2.3532	3.5525	1.0835	3.4865	3.9373	2.1261
C4	1.4787	2.4540	2.5256		1.3348	2.8566	2.3532	3.5525	3.4865	1.0835	2.1261	3.9373
C5	2.4540	1.4787	2.8566	1.3348		2.5256	3.5525	2.3532	3.9373	2.1261	1.0835	3.4865
C6	2.4540	1.4787	1.3348	2.8566	2.5256		3.5525	2.3532	2.1261	3.9373	3.4865	1.0835
O7	1.2164	4.0898	2.3532	2.3532	3.5525	3.5525		5.3062	2.5857	2.5857	4.4708	4.4708
O8	4.0898	1.2164	3.5525	3.5525	2.3532	2.3532	5.3062		4.4708	4.4708	2.5857	2.5857
H9	2.1818	3.4589	1.0835	3.4865	3.9373	2.1261	2.5857	4.4708		4.3482	5.0192	2.5070
H10	2.1818	3.4589	3.4865	1.0835	2.1261	3.9373	2.5857	4.4708	4.3482		2.5070	5.0192
H11	3.4589	2.1818	3.9373	2.1261	1.0835	3.4865	4.4708	2.5857	5.0192	2.5070		4.3482
H12	3.4589	2.1818	2.1261	3.9373	3.4865	1.0835	4.4708	2.5857	2.5070	5.0192	4.3482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.352	C1	C3	H9	115.901
C1	C4	C5	121.352	C1	C4	H10	115.901
C2	C5	C4	121.352	C2	C5	H11	115.901
C2	C6	C3	121.352	C2	C6	H12	115.901
C3	C1	C4	117.297	C3	C1	O7	121.352
C3	C6	H12	122.747	C4	C1	O7	121.352
C4	C5	H11	122.747	C5	C2	C6	117.297
C5	C2	O8	121.352	C5	C4	H10	122.747
C6	C2	O8	121.352	C6	C3	H9	122.747

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: B3PW91/cc-pVTZ

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	0.257
2	C	0.257
3	C	-0.132
4	C	-0.132
5	C	-0.132
6	C	-0.132
7	O	-0.269
8	O	-0.269
9	H	0.138
10	H	0.138
11	H	0.138
12	H	0.138

<r²>	241.376
(<r²>)^1/2	15.536

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)