=
CCCBDB index navigation
C
omputational
C
hemistry
C
omparison and
B
enchmark
D
ata
B
ase
Release 20 (August 2019) 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
Zmatrix
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
Zmatrix
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
EMSL basis sets
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
Zeropoint 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
cm1
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:
FAQ Help > Index of CCCBDB
Index of Properties in the
CCCBDB
Jump to:
A
B
C
D
E
G
H
I
K
M
N
P
Q
R
S
T
V
Z
Angles
calculated
comparison between different calculations
comparison between experiment and calculated
experimental
converting between angles in a tetravalent center
Anharmonic Vibrational Frequency calculations
Atom Charges
Atomization Enthalpy
atomization enthalpy 0K
atomization enthalpy 298.15K
experimental atomization enthalpy (298.15K)
Basis functions used for a calculation
Barriers to Internal Rotation
Calculated
comparison between different molecules
comparison between experiment and calculated
experimental
Bond Angles
calculated
comparison between different calculations
comparison between experiment and calculated
experimental
Bond Dihedrals
calculated
comparison between experiment and calculated
Bond Lengths
By molecule
calculated
comparison between experiment and calculated for one molecule
experimental for one molecule
units
By Bond Type
comparison between different calculations
comparison between experimental and calculated for one bond type
experimental bond lengths for one bond type
Cartesian coordinates
calculated
experimental
Charges
Mulliken charges
ESP Charges
Degeneracy
(Electronic state)
Diagnostics from calculations
Dimers (hydrogen bonded)
Dimer Energy
Dimer Energy with countpoise correction
Dimer bond lengths
Dipole moments
calculated
comparison between experiment and calculated
experimental
Energy
experimental electronic energy levels
experimental electronic ground state splittings and degeneracies
total electronic calculated energy in hartrees
nuclear repulsion energy in hartrees
energy units
Enthalpy
Experimental Enthalpy of formation
Reaction Enthalpy
Enthalpy of formation calculated using semiempirical methods
Relative enthalpies of isomers
units
Entropy
calculated
comparison between different calculations
comparison between experiment and calculated
experimental
reaction entropy
units
Geometries
Calculated
Calculated geometries.
Calculated rotational constants
Calculated products of moments of inertia
Calculated point groups
Bad calculated geometries.
Comparisons
Compare bonds, angles, or dihedrals for a given molecule.
Compare rotational constants for a given molecule.
Compare Point Groups
Compare products of moments of inertia.
Experiment
Experimental geometry data for a given species.
Experimental internal coordinates by type.
Experimental bond lengths.
Experimental bond angles.
Explanations
Calculating one angle from another in symmetric molecules.
Form for converting between moments of inertia and rotational constants
Units
bond length units
rotational constant units
moments of inertia units
Heat Capacity
calculated
comparison between different calculations
comparison between experiment and calculated
experimental
units
HOMO
energies
HOMO

LUMO
gaps
HydrogenBonded systems
Integrated Heat Capacity
calculated
comparison between different calculations
comparison between experiment and calculated
experimental
units
Internal Rotation
Calculated
comparison between different molecules
comparison between experiment and calculated
experimental
Inertial Defect
Calculated inertial defects
Ionization Energy
calculated
calculated using Koopman's theorem
experimental
Isodesmic Reactions
suggestions for isodesmic reactions
Isoelectronic
Comparison of bond lengths in isoelectronic diatomics
Comparison of bond angles in isoelectronic and isovalent triatomics
Isomers
relative enthalpies of isomers
isomers, isovalent and isoelectronic species
Koopmans' Theorem Ionization Energies
Comparison of Koopman's Theorem for one molecule
Comparison of Koopman's Theorem for several molecules
Moments of inertia
calculated
experimental
units
Mulliken Charges
Nuclear Repulsion Energy
Point Group
calculated
comparison between experiment and calculations
experimental
list of all molecules sorted by point group
list of number of molecules in each point group
Polarizability
calculated
comparison between different calculations
comparison between experiment and calculated
experimental
units
Products of Moments of Inertia
calculated
comparison between different calculations
comparison between experiment and calculated
experimental
Quadrupole moments
calculated
comparison between different calculations
comparison between experiment and calculated
experimental
units
<r
^{2}
>
Reference States
Rotational Constants
calculated
comparison between different calculations
comparison between experiment and calculated
experimental
units
Spin
Spin splitting corrections
Tautomers
List of tautomers
Tautomer energy comparison
Transition States
calculated geometries
calculated energies
calculated vibrational Frequencies
Vibrational Frequencies
calculated
comparison between experiment and calculated
comparison between experiemnt and calculated for one vibrational mode
experimental
Anharmonic Vibrational Frequency calculations
Vibrational Intensities
calculated
comparison between different calculations
comparison between experiment and calculated
experimental
Vibrational Reduced Masses
calculated
comparison between two calculations
Vibrational Scaling factors
List factors.
List factors and uncertainties.
Calculate a vibrational scaling factor
Notes of vibrational scaling factors
Vibrational ZeroPoint Energies
calculated
comparison between different calculations
comparison between experiment and calculated
experimental
ZeroPoint Energies
calculated
comparison between different calculations
comparison between experiment and calculated
experimental