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)

B1B95/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3069 51 Ag 3018  
2 Ag 2950 20 Ag 2930  
3 Ag 1770 51 Ag 1719  
4 Ag 1389 -35 Ag 1424  
5 Ag 1336 -30 Ag 1366  
6 Ag 1244 -30 Ag 1274  
7 Ag 967 -37 Ag 1004  
8 Ag 669 -16 Ag 685  
9 Ag 507 -107 Ag 614  
10 Ag 344 -25 Ag 369  
11 Au 3021 31 Au 2990  
12 Au 1396 -25 Au 1421  
13 Au 908 -203 Au 1111  
14 Au 338 -1 Au 339  
15 Au 139        
16 Au 60 12 Au 48  
17 Bg 3021 43 Bg 2978  
18 Bg 1401 -23 Bg 1424  
19 Bg 1026 -83 Bg 1109  
20 Bg 601 63 Bg 538  
21 Bg 134 -106 Bg 240  
22 Bu 3070 59 Bu 3011  
23 Bu 2950 24 Bu 2926  
24 Bu 1772 54 Bu 1718  
25 Bu 1389 -32 Bu 1421  
26 Bu 1321 -32 Bu 1353  
27 Bu 1089 -22 Bu 1111  
28 Bu 880 -47 Bu 927  
29 Bu 510 -24 Bu 534  
30 Bu 225 -25 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.