cccbdb.nist.gov

• charset: UTF-8

• Home
• All data for one species
• Geometry
• Experimental Geometries
• Same bond/angle many molecules
• Internal Coordinates by type
• Bond angles
• Calculated geometry
• Rotational constant
• Moments of inertia
• Products of moments of inertia
• BSE Bond lengths
• Show me a calculated geometry
• Bonds, angles
• Rotational Constants
• Products of moments of inertia
• Point group
• Bad moment of inertia
• Angle formulas
• Vibrations
• Vibrational frequencies
• Frequencies
• Scale factors
• Reactions
• Entropies
• Ions
• List Ions
• Energy
• Calculated Ionization Energy
• Compare Ionzation energy
• Calculated Electron affinity
• Compare Electron 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
• Rotational Constants
• Diatomic bond lengths
• Diatomic
• Triatomics
• Atomization Energy
• Internal Rotation
• Dipole
• Quadrupole
• Polarizability
• Reference states
• Spin Splittings
• Molecules with good enthalpy
• Enthalpy at 0 Kelvin
• Energy 298K
• Minimum conformation
• Hydrogen bonds
• H bond with counterpoise
• Reaction Energy 0K
• Reaction Energy 298K
• Barriers to internal rotation
• Rotational barrier and dipole
• Rotational Barrier 2 molecules
• HOMO LUMO gap
• HOMO
• Orbital Energies
• Nuclear repulsion energy
• Full vs Frozen core energies
• Partial correlation energies
• Vertical ionization Energy
• Atom charge differences
• Singlet triplet gap
• Electronic state
• Transition state
• BSE energy
• AIM bond orders
• One type of bond
• Moments of inertia
• Inertial defects
• Second moments
• Point group
• State symmetry
• <r2>
• Sorted by r2
• Z-matrix
• Bad Calculated Bond Lengths
• Bad point group
• Worst molecules
• Animated vibrations
• Anharmonic
• Zero point energy (ZPE)
• Scale factor uncertainty
• Calculate a scale factor
• Why scale vibrations
• Set scaling factors
• Bad Vib. HF vs MP2
• Bad vib. Calc. vs exp.
• Big anharmonicity
• Mulliken
• CHELP
• Aim
• ESP
• Dipole
• Dipole angle
• Dipole calculation types
• Quadrupole
• Polarizability
• Spin
• Spin density
• Entropy and Heat Capacity
• Entropy
• Reaction entropy
• Heat Capacity
• Isodesmic reactions
• Transition state frequencies
• Transition state geometries
• IRC
• By frequency
• Bond, angle, or dihedral
• DFT grid size on point group
• DFT grid on bond length
• Core correlation - bond length
• Isoelectronic diatomics
• Isoelectronic triatomic angles
• Average bond lengths
• Vibrations
• 2 calculations
• Frequency differences
• One frequency
• Zero point energy
• Intensity for one mode
• Vibrational intensities
• Reduced mass comparison
• Anharmonic
• Triatomic
• Atomization 0K
• Atomization 298K
• Single point vs optimized
• DFT grid size on energy
• Semiempirical enthalpy
• Internal rotation
• Conformation
• Sets of isomers
• Sets of tautomers
• Isomers
• Heat capacity
• Entropy of several molecules
• Integrated heat capacity
• Dipole
• Polarizability
• Several molecules
• Quadrupole
• Koopman ionization energy
• Koopman IE for a few molecules
• Protonation Site
• 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
• wfn files
• Glossary
• B to I, I to B
• Integrated heat Capacity
• Calculating Enthalpy
• bibliographic data
• Thermochemistry
• A → B + C
• Zero-point energies
• Methyl rotor entropy
• Entropy and conformations
• Getting enthalpy of formation
• Vertical vs adiabatic IE
• Thermo from calculations
• Dipole parts by point group
• Quadrupoles
• Cost Comparison
• Timings Comparison
• Bad scale factors
• Low excited states
• Oddities
• NaCN Is not linear
• Energy
• Bond length
• Rotational Constant
• Moment of Inertia
• Dipole and Quadrupole
• Polarizability
• Hartree
• cm-1
• Debye
• Credits
• Summary
• Using
• older interface
• Limit Basis sets
• Method options
• List
• Recent molecules
• Choose a few
• Number of atoms
• By heavy atoms
• Diatomics
• InChI
• Deuterated
• Dimers
• Point group
• Point group count
• Bonds types
• Similar
• Cis/trans
• Tautomers
• Proton Affinities
• Index of CCCBDB
• Error form
• Wants
• [email protected]

• National Institute of Standards and Technology
• NIST webbook
• CCCBDB Experimental data
• Basis Set Exchange
• Computational Chemistry List
• Thermochemistry in Gaussian
• Minnesota Database Collection
• Benchmark Energy and Geometry
• Point Groups
• UTC
• NIST policy on privacy, security, and accessibility.
• U.S. Department of Commerce.
• http://www.nist.gov

            Domain Name: NIST.GOV
Registrar: get.gov
Domain Status: server transfer prohibited
Creation Date: 1997-10-02T01:29:27.000Z
Registry Expiry Date: 2026-08-24T23:36:29.109Z
Updated Date: 2025-08-29T23:36:29.109Z
Name Server: GOLD.FOUNDATIONDNS.COM
Name Server: GOLD.FOUNDATIONDNS.NET
Name Server: GOLD.FOUNDATIONDNS.ORG
REGISTRAR Contact: get.gov
ADMINISTRATIVE Contact: REDACTED FOR PRIVACY
SECURITY Contact: REDACTED FOR PRIVACY
TECHNICAL Contact: REDACTED FOR PRIVACY
>>> Last update of RDAP database: 2026-02-25T15:35:27Z         

			User-agent: *
Disallow: /requestmost2.asp

User-agent: gsa-crawler+
Disallow: /

User-agent: gsa-crawler
Disallow: /        

SEO técnico

SEO en la página

Contenido y UX