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)

MP2/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3076 58 Ag 3018  
2 Ag 2950 20 Ag 2930  
3 Ag 1640 -79 Ag 1719  
4 Ag 1386 -38 Ag 1424  
5 Ag 1335 -31 Ag 1366  
6 Ag 1251 -23 Ag 1274  
7 Ag 964 -40 Ag 1004  
8 Ag 674 -11 Ag 685  
9 Ag 502 -112 Ag 614  
10 Ag 345 -24 Ag 369  
11 Au 3032 42 Au 2990  
12 Au 1393 -28 Au 1421  
13 Au 910 -201 Au 1111  
14 Au 327 -12 Au 339  
15 Au 126        
16 Au 50 2 Au 48  
17 Bg 3032 54 Bg 2978  
18 Bg 1398 -26 Bg 1424  
19 Bg 1010 -99 Bg 1109  
20 Bg 585 47 Bg 538  
21 Bg 125 -115 Bg 240  
22 Bu 3076 65 Bu 3011  
23 Bu 2950 24 Bu 2926  
24 Bu 1639 -79 Bu 1718  
25 Bu 1386 -35 Bu 1421  
26 Bu 1316 -37 Bu 1353  
27 Bu 1092 -19 Bu 1111  
28 Bu 885 -42 Bu 927  
29 Bu 512 -22 Bu 534  
30 Bu 226 -24 Bu 250  
The calculated vibrational frequencies were scaled by 0.959

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.