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)

B3LYP/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3065 47 Ag 3018  
2 Ag 2940 10 Ag 2930  
3 Ag 1624 -95 Ag 1719  
4 Ag 1423 -1 Ag 1424  
5 Ag 1374 8 Ag 1366  
6 Ag 1246 -28 Ag 1274  
7 Ag 985 -19 Ag 1004  
8 Ag 661 -24 Ag 685  
9 Ag 507 -107 Ag 614  
10 Ag 348 -21 Ag 369  
11 Au 3014 24 Au 2990  
12 Au 1424 3 Au 1421  
13 Au 953 -158 Au 1111  
14 Au 349 10 Au 339  
15 Au 98        
16 Au 50 2 Au 48  
17 Bg 3014 36 Bg 2978  
18 Bg 1429 5 Bg 1424  
19 Bg 1045 -64 Bg 1109  
20 Bg 609 71 Bg 538  
21 Bg 89 -151 Bg 240  
22 Bu 3066 55 Bu 3011  
23 Bu 2940 14 Bu 2926  
24 Bu 1618 -100 Bu 1718  
25 Bu 1427 6 Bu 1421  
26 Bu 1372 19 Bu 1353  
27 Bu 1108 -3 Bu 1111  
28 Bu 903 -24 Bu 927  
29 Bu 518 -16 Bu 534  
30 Bu 232 -18 Bu 250  
The calculated vibrational frequencies were scaled by 0.9613

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.