National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 C4H4N2 (Pyrazine)

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3079 24 Ag 3055  
2 Ag 1464 -116 Ag 1580  
3 Ag 1145 -88 Ag 1233  
4 Ag 917 -99 Ag 1016  
5 Ag 554 -48 Ag 602  
6 Au 891 -69 Au 960  
7 Au 277 -73 Au 350  
8 B1g 837 -90 B1g 927  
9 B1u 3060 48 B1u 3012  
10 B1u 1378 -105 B1u 1483  
11 B1u 1031 -99 B1u 1130  
12 B1u 916 -102 B1u 1018  
13 B2g 879 -105 B2g 983  
14 B2g 679 -77 B2g 756  
15 B2u 3074 5 B2u 3069  
16 B2u 1303 -108 B2u 1411  
17 B2u 1068 -81 B2u 1149  
18 B2u 984 -79 B2u 1063  
19 B3g 3063 23 B3g 3040  
20 B3g 1383 -142 B3g 1525  
21 B3g 1228 -118 B3g 1346  
22 B3g 623 -81 B3g 704  
23 B3u 711 -74 B3u 785  
24 B3u 340 -78 B3u 418  
The calculated vibrational frequencies were scaled by 0.9136

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.