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 C4H6O2 (2,3-Butanedione)

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3063 45 Ag 3018  
2 Ag 2941 11 Ag 2930  
3 Ag 1661 -58 Ag 1719  
4 Ag 1431 7 Ag 1424  
5 Ag 1381 15 Ag 1366  
6 Ag 1264 -10 Ag 1274  
7 Ag 999 -5 Ag 1004  
8 Ag 675 -10 Ag 685  
9 Ag 517 -97 Ag 614  
10 Ag 356 -13 Ag 369  
11 Au 3011 21 Au 2990  
12 Au 1436 15 Au 1421  
13 Au 958 -153 Au 1111  
14 Au 350 11 Au 339  
15 Au 103        
16 Au 54 6 Au 48  
17 Bg 3011 33 Bg 2978  
18 Bg 1441 17 Bg 1424  
19 Bg 1049 -60 Bg 1109  
20 Bg 616 78 Bg 538  
21 Bg 92 -148 Bg 240  
22 Bu 3064 53 Bu 3011  
23 Bu 2941 15 Bu 2926  
24 Bu 1657 -61 Bu 1718  
25 Bu 1434 13 Bu 1421  
26 Bu 1379 26 Bu 1353  
27 Bu 1124 13 Bu 1111  
28 Bu 916 -11 Bu 927  
29 Bu 527 -7 Bu 534  
30 Bu 234 -16 Bu 250  
The calculated vibrational frequencies were scaled by 0.9577

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.