National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for P2H4 (H2PPH2)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2496 200 A 2296  
2 A 2461 180 A 2281  
3 A 1232 183 A 1049  
4 A 935 154 A 781  
5 A 750 97 A 653  
6 A 498 61 A 437  
7 A 111 -58 A 169  
8 B 2499 203 B 2296  
9 B 2454 173 B 2281  
10 B 1224 171 B 1053  
11 B 872 -6 B 878  
12 B 711 75 B 636  
The calculated vibrational frequencies were scaled by 0.8789

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.