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)

mPW1PW91/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3043 25 Ag 3018  
2 Ag 2935 5 Ag 2930  
3 Ag 1751 32 Ag 1719  
4 Ag 1409 -15 Ag 1424  
5 Ag 1350 -16 Ag 1366  
6 Ag 1242 -32 Ag 1274  
7 Ag 976 -28 Ag 1004  
8 Ag 668 -17 Ag 685  
9 Ag 507 -107 Ag 614  
10 Ag 346 -23 Ag 369  
11 Au 2997 7 Au 2990  
12 Au 1408 -13 Au 1421  
13 Au 921 -190 Au 1111  
14 Au 338 -1 Au 339  
15 Au 106        
16 Au 51 3 Au 48  
17 Bg 2997 19 Bg 2978  
18 Bg 1413 -11 Bg 1424  
19 Bg 1031 -78 Bg 1109  
20 Bg 603 65 Bg 538  
21 Bg 101 -139 Bg 240  
22 Bu 3044 33 Bu 3011  
23 Bu 2935 9 Bu 2926  
24 Bu 1750 32 Bu 1718  
25 Bu 1410 -11 Bu 1421  
26 Bu 1340 -13 Bu 1353  
27 Bu 1096 -15 Bu 1111  
28 Bu 885 -42 Bu 927  
29 Bu 522 -12 Bu 534  
30 Bu 227 -23 Bu 250  
The calculated vibrational frequencies were scaled by 0.9544

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.