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)

B1B95/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3073 55 Ag 3018  
2 Ag 2949 19 Ag 2930  
3 Ag 1744 25 Ag 1719  
4 Ag 1370 -54 Ag 1424  
5 Ag 1332 -34 Ag 1366  
6 Ag 1241 -33 Ag 1274  
7 Ag 966 -38 Ag 1004  
8 Ag 674 -11 Ag 685  
9 Ag 505 -109 Ag 614  
10 Ag 346 -23 Ag 369  
11 Au 3020 30 Au 2990  
12 Au 1374 -47 Au 1421  
13 Au 899 -212 Au 1111  
14 Au 338 -1 Au 339  
15 Au 154        
16 Au 54 6 Au 48  
17 Bg 3021 43 Bg 2978  
18 Bg 1380 -44 Bg 1424  
19 Bg 1013 -96 Bg 1109  
20 Bg 595 57 Bg 538  
21 Bg 152 -88 Bg 240  
22 Bu 3073 62 Bu 3011  
23 Bu 2949 23 Bu 2926  
24 Bu 1742 24 Bu 1718  
25 Bu 1370 -51 Bu 1421  
26 Bu 1309 -44 Bu 1353  
27 Bu 1090 -21 Bu 1111  
28 Bu 888 -39 Bu 927  
29 Bu 514 -20 Bu 534  
30 Bu 228 -22 Bu 250  
The calculated vibrational frequencies were scaled by 0.9579

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.