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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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3687 -48 A' 3735  
2 A' 3580 -80 A' 3660  
3 A' 3555 -46 A' 3601  
4 A' 1706 90 A' 1616  
5 A' 1673 74 A' 1599  
6 A' 406 95 A' 311  
7 A' 199 56 A' 143  
8 A' 138 35 A' 103  
9 A" 3696 -49 A" 3745  
10 A" 629 106 A" 523  
11 A" 154 46 A" 108  
12 A" 89 1 A" 88  
The calculated vibrational frequencies were scaled by 0.9621

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.