National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 21August 2020
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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Vibrational Intensity Comparison (Calculated vs Experiment) For One Mode

So far we have experimental intensity data for only a few molecules:
C13H10 Fluorene
C2H2 Acetylene
C2H4 Ethylene
C2H6 Ethane
CCl2O Phosgene
CF2Cl2 difluorodichloromethane
CF2O Carbonic difluoride
CF3Br Bromotrifluoromethane
CF3Cl Methane, chlorotrifluoro-
CF4 Carbon tetrafluoride
CFCl3 Trichloromonofluoromethane
CH2CF2 Ethene, 1,1-difluoro-
CH2F2 Methane, difluoro-
CH2NN diazomethane
CH3Cl Methyl chloride
CH3F Methyl fluoride
CH4 Methane
CHF3 Methane, trifluoro-
CO2 Carbon dioxide
CS2 Carbon disulfide
F2O Difluorine monoxide
GeH4 Germane
H2CO Formaldehyde
H2O Water
HCl Hydrogen chloride
HCN Hydrogen cyanide
N2O Nitrous oxide
NF3 Nitrogen trifluoride
NH3 Ammonia
O3 Ozone
OCS Carbonyl sulfide
PF3 Phosphorus trifluoride
SiH4 Silane
SO2 Sulfur dioxide

Please enter the chemical formula

Rules for chemical formula

Species in the CCCBDB