National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for CD3F (methylfluoride-d3)

Other names

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   372  
Energy 298.15K   9  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   372  
HOMO-LUMO Energies HOMO energies   365  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  371  
Internal Coordinates bond lengths bond angles  371 
Products of moments of inertia moments of inertia  364 
Rotational Constants rotational constants  371 
Point Group  374 
Vibrations Vibrational Frequencies vibrations x3339x
Vibrational Intensities  338 
Zero-point energies x371x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   218  
Dipole dipole  287 
Quadrupole quadrupole  258 
Polarizability polarizability  258 
Other results Spin   0  
Number of basis functions   30  
Conformations   1  
2015 06 10 17:36