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)

CISD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3054 36 Ag 3018  
2 Ag 2966 36 Ag 2930  
3 Ag 1727 8 Ag 1719  
4 Ag 1486 62 Ag 1424  
5 Ag 1422 56 Ag 1366  
6 Ag 1234 -40 Ag 1274  
7 Ag 1012 8 Ag 1004  
8 Ag 649 -36 Ag 685  
9 Ag 534 -80 Ag 614  
10 Ag 363 -6 Ag 369  
11 Au 3022 32 Au 2990  
12 Au 1499 78 Au 1421  
13 Au 1007 -104 Au 1111  
14 Au 381 42 Au 339  
15 Au 120        
16 Au 73 25 Au 48  
17 Bg 3022 44 Bg 2978  
18 Bg 1502 78 Bg 1424  
19 Bg 1097 -12 Bg 1109  
20 Bg 657 119 Bg 538  
21 Bg 100 -140 Bg 240  
22 Bu 3054 43 Bu 3011  
23 Bu 2965 39 Bu 2926  
24 Bu 1709 -9 Bu 1718  
25 Bu 1488 67 Bu 1421  
26 Bu 1422 69 Bu 1353  
27 Bu 1128 17 Bu 1111  
28 Bu 891 -36 Bu 927  
29 Bu 522 -12 Bu 534  
30 Bu 241 -9 Bu 250  
The calculated vibrational frequencies were scaled by 0.9413

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.