National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Compare vibrational frequencies in CCCBDB for C3H2N2 (Malononitrile)

PBEPBE/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2962 27 A1 2935  
2 A1 2269 -6 A1 2275  
3 A1 1351 -44 A1 1395  
4 A1 877 -13 A1 890  
5 A1 556 -26 A1 582  
6 A1 136 -31 A1 167  
7 A2 1169 -51 A2 1220  
8 A2 345 -22 A2 367  
9 B1 3007 39 B1 2968  
10 B1 876 -57 B1 933  
11 B1 315 -22 B1 337  
12 B2 2264 -11 B2 2275  
13 B2 1252 -66 B2 1318  
14 B2 964 -18 B2 982  
15 B2 345 -21 B2 366  
The calculated vibrational frequencies were scaled by 0.9939

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.