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 C4H6O2 (2,3-Butanedione)

MP2/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3055 37 Ag 3018  
2 Ag 2961 31 Ag 2930  
3 Ag 1569 -150 Ag 1719  
4 Ag 1479 55 Ag 1424  
5 Ag 1406 40 Ag 1366  
6 Ag 1209 -65 Ag 1274  
7 Ag 984 -20 Ag 1004  
8 Ag 630 -55 Ag 685  
9 Ag 520 -94 Ag 614  
10 Ag 357 -12 Ag 369  
11 Au 3026 36 Au 2990  
12 Au 1501 80 Au 1421  
13 Au 996 -115 Au 1111  
14 Au 370 31 Au 339  
15 Au 120        
16 Au 70 22 Au 48  
17 Bg 3026 48 Bg 2978  
18 Bg 1504 80 Bg 1424  
19 Bg 1081 -28 Bg 1109  
20 Bg 646 108 Bg 538  
21 Bg 94 -146 Bg 240  
22 Bu 3055 44 Bu 3011  
23 Bu 2961 35 Bu 2926  
24 Bu 1558 -160 Bu 1718  
25 Bu 1483 62 Bu 1421  
26 Bu 1406 53 Bu 1353  
27 Bu 1113 2 Bu 1111  
28 Bu 872 -55 Bu 927  
29 Bu 509 -25 Bu 534  
30 Bu 234 -16 Bu 250  
The calculated vibrational frequencies were scaled by 0.9545

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.