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	-227.770726
Energy at 298.15K
HF Energy	-227.770726
Nuclear repulsion energy	209.475628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3768	3076	0.16	113.05	0.03	0.06
2	A₁	3679	3004	0.51	58.00	0.21	0.35
3	A₁	1980	1616	0.01	24.33	0.09	0.17
4	A₁	1481	1209	0.30	10.68	0.41	0.58
5	A₁	1255	1025	0.38	19.43	0.52	0.68
6	A₁	1149	938	7.58	23.33	0.41	0.58
7	A₁	1068	872	0.04	6.84	0.55	0.71
8	A₁	973	795	28.57	4.46	0.29	0.45
9	A₁	450	367	0.26	6.29	0.66	0.80
10	A₂	3714	3033	0.00	84.24	0.75	0.86
11	A₂	1599	1305	0.00	6.48	0.75	0.86
12	A₂	1427	1165	0.00	10.43	0.75	0.86
13	A₂	1164	950	0.00	0.20	0.75	0.86
14	A₂	1131	924	0.00	0.16	0.75	0.86
15	A₂	944	771	0.00	6.83	0.75	0.86
16	A₂	396	324	0.00	2.09	0.75	0.86
17	B₁	3766	3075	0.23	21.31	0.75	0.86
18	B₁	1949	1591	0.97	0.53	0.75	0.86
19	B₁	1492	1218	6.10	0.60	0.75	0.86
20	B₁	1290	1053	7.89	0.93	0.75	0.86
21	B₁	1202	981	1.67	16.07	0.75	0.86
22	B₁	887	725	17.29	2.87	0.75	0.86
23	B₂	3716	3034	32.72	15.11	0.75	0.86
24	B₂	3666	2994	0.96	66.25	0.75	0.86
25	B₂	1559	1273	33.09	0.09	0.75	0.86
26	B₂	1396	1140	2.31	0.52	0.75	0.86
27	B₂	1164	951	3.80	1.40	0.75	0.86
28	B₂	1124	918	6.28	0.35	0.75	0.86
29	B₂	1030	841	0.02	2.11	0.75	0.86
30	B₂	607	496	4.45	5.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.781	0.537
C2	0.000	-0.781	0.537
H3	0.000	1.367	1.453
H4	0.000	-1.367	1.453
C5	-1.299	0.658	-0.271
C6	1.299	0.658	-0.271
C7	1.299	-0.658	-0.271
C8	-1.299	-0.658	-0.271
H9	-1.939	1.412	-0.709
H10	1.939	1.412	-0.709
H11	1.939	-1.412	-0.709
H12	-1.939	-1.412	-0.709

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5610	1.0882	2.3352	1.5345	1.5345	2.0998	2.0998	2.3896	2.3896	3.1810	3.1810
C2	1.5610		2.3352	1.0882	2.0998	2.0998	1.5345	1.5345	3.1810	3.1810	2.3896	2.3896
H3	1.0882	2.3352		2.7347	2.2725	2.2725	2.9602	2.9602	2.9046	2.9046	4.0200	4.0200
H4	2.3352	1.0882	2.7347		2.9602	2.9602	2.2725	2.2725	4.0200	4.0200	2.9046	2.9046
C5	1.5345	2.0998	2.2725	2.9602		2.5972	2.9116	1.3160	1.0817	3.3528	3.8675	2.2106
C6	1.5345	2.0998	2.2725	2.9602	2.5972		1.3160	2.9116	3.3528	1.0817	2.2106	3.8675
C7	2.0998	1.5345	2.9602	2.2725	2.9116	1.3160		2.5972	3.8675	2.2106	1.0817	3.3528
C8	2.0998	1.5345	2.9602	2.2725	1.3160	2.9116	2.5972		2.2106	3.8675	3.3528	1.0817
H9	2.3896	3.1810	2.9046	4.0200	1.0817	3.3528	3.8675	2.2106		3.8776	4.7971	2.8242
H10	2.3896	3.1810	2.9046	4.0200	3.3528	1.0817	2.2106	3.8675	3.8776		2.8242	4.7971
H11	3.1810	2.3896	4.0200	2.9046	3.8675	2.2106	1.0817	3.3528	4.7971	2.8242		3.8776
H12	3.1810	2.3896	4.0200	2.9046	2.2106	3.8675	3.3528	1.0817	2.8242	4.7971	3.8776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.635	C1	C2	H7	85.422
C1	C2	H8	85.422	C1	C5	H8	94.578
C1	C5	H9	131.175	C1	C6	H7	94.578
C1	C6	H10	131.175	C2	C1	C3	122.635
C2	C1	C5	85.422	C2	C1	C6	85.422
C2	H7	C6	94.578	C2	H7	H11	131.175
C2	H8	C5	94.578	C2	H8	H12	131.175
C3	C1	C5	119.121	C3	C1	C6	119.121
C4	C2	H7	119.121	C4	C2	H8	119.121
C5	C1	C6	115.613	C5	H8	H12	134.197
C6	H7	H11	134.197	H7	C6	H10	134.197
H8	C5	H9	134.197

All results from a given calculation for C₆H₆ (Dewar Benzene)

using model chemistry: HF/STO-3G

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	-0.042
2	C	-0.042
3	H	0.059
4	H	0.059
5	C	-0.068
6	C	-0.068
7	C	-0.068
8	C	-0.068
9	H	0.060
10	H	0.060
11	H	0.060
12	H	0.060

<r²>	116.913
(<r²>)^1/2	10.813

All results from a given calculation for C6H6 (Dewar Benzene)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₆H₆ (Dewar Benzene)