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	-229.379103
Energy at 298.15K	-229.385394
HF Energy	-229.379103
Nuclear repulsion energy	211.382214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3521	3521	1.10
2	A₁	3497	3497	4.39
3	A₁	3469	3469	3.12
4	A₁	1755	1755	0.46
5	A₁	1528	1528	0.01
6	A₁	1279	1279	0.19
7	A₁	1189	1189	0.15
8	A₁	1059	1059	0.98
9	A₁	1019	1019	0.04
10	A₁	842	842	0.80
11	A₁	787	787	2.79
12	A₂	1192	1192	0.00
13	A₂	1003	1003	0.00
14	A₂	963	963	0.00
15	A₂	909	909	0.00
16	A₂	567	567	0.00
17	B₁	3463	3463	8.78
18	B₁	1256	1256	10.76
19	B₁	1076	1076	0.04
20	B₁	851	851	31.89
21	B₁	729	729	2.20
22	B₁	537	537	3.82
23	B₂	3484	3484	15.43
24	B₂	3470	3470	0.46
25	B₂	1448	1448	4.12
26	B₂	1385	1385	1.83
27	B₂	1302	1302	0.14
28	B₂	1048	1048	0.36
29	B₂	909	909	0.70
30	B₂	869	869	2.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	0.000	-1.031
C2	-0.738	0.000	-1.031
C3	0.000	1.082	-0.203
C4	0.000	-1.082	-0.203
C5	0.000	0.672	1.269
C6	0.000	-0.672	1.269
H7	1.526	0.000	-1.793
H8	-1.526	0.000	-1.793
H9	0.000	2.130	-0.536
H10	0.000	-2.130	-0.536
H11	0.000	1.372	2.112
H12	0.000	-1.372	2.112

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4761	1.5496	1.5496	2.5074	2.5074	1.0961	2.3887	2.3075	2.3075	3.5081	3.5081
C2	1.4761		1.5496	1.5496	2.5074	2.5074	2.3887	1.0961	2.3075	2.3075	3.5081	3.5081
C3	1.5496	1.5496		2.1643	1.5280	2.2903	2.4551	2.4551	1.0992	3.2290	2.3333	3.3740
C4	1.5496	1.5496	2.1643		2.2903	1.5280	2.4551	2.4551	3.2290	1.0992	3.3740	2.3333
C5	2.5074	2.5074	1.5280	2.2903		1.3448	3.4867	3.4867	2.3201	3.3332	1.0957	2.2116
C6	2.5074	2.5074	2.2903	1.5280	1.3448		3.4867	3.4867	3.3332	2.3201	2.2116	1.0957
H7	1.0961	2.3887	2.4551	2.4551	3.4867	3.4867		3.0515	2.9057	2.9057	4.4116	4.4116
H8	2.3887	1.0961	2.4551	2.4551	3.4867	3.4867	3.0515		2.9057	2.9057	4.4116	4.4116
H9	2.3075	2.3075	1.0992	3.2290	2.3201	3.3332	2.9057	2.9057		4.2592	2.7546	4.3905
H10	2.3075	2.3075	3.2290	1.0992	3.3332	2.3201	2.9057	2.9057	4.2592		4.3905	2.7546
H11	3.5081	3.5081	2.3333	3.3740	1.0957	2.2116	4.4116	4.4116	2.7546	4.3905		2.7443
H12	3.5081	3.5081	3.3740	2.3333	2.2116	1.0957	4.4116	4.4116	4.3905	2.7546	2.7443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.557	C1	C2	C4	61.557
C1	C2	H8	135.941	C1	C3	C2	56.887
C1	C3	C5	109.114	C1	C3	H9	120.229
C1	C4	C2	56.887	C1	C4	C6	109.114
C1	C4	H10	120.229	C2	C1	C3	61.557
C2	C1	C4	61.557	C2	C1	H7	135.941
C2	C3	C5	109.114	C2	C3	H9	120.229
C2	C4	C6	109.114	C2	C4	H10	120.229
C3	C1	C4	88.589	C3	C1	H7	135.546
C3	C2	C4	88.589	C3	C2	H8	135.546
C3	C5	C6	105.555	C3	C5	H11	124.753
C4	C1	H7	135.546	C4	C2	H8	135.546
C4	C6	C5	105.555	C4	C6	H12	124.753
C5	C3	H9	123.206	C5	C6	H12	129.692
C6	C4	H10	123.206	C6	C5	H11	129.692

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: TPSSh/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	-0.098
2	C	-0.098
3	C	-0.064
4	C	-0.064
5	C	-0.081
6	C	-0.081
7	H	0.089
8	H	0.089
9	H	0.078
10	H	0.078
11	H	0.074
12	H	0.074

<r²>	112.135
(<r²>)^1/2	10.589

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)