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)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3116 98 Ag 3018  
2 A 3108 178 Ag 2930  
3 A 2957 1238 Ag 1719  
4 A 1574 150 Ag 1424  
5 A 1497 131 Ag 1366  
6 A 1482 208 Ag 1274  
7 A 1347 343 Ag 1004  
8 A 1097 412 Ag 685  
9 A 932 318 Ag 614  
10 A 914 545 Ag 369  
11 A 584 -2406 Au 2990  
12 A 462 -959 Au 1421  
13 A 286 -825 Au 1111  
14 A 280 -59 Au 339  
15 A 108        
16 A 37 -11 Au 48  
17 B 3116 138 Bg 2978  
18 B 3108 1684 Bg 1424  
19 B 2957 1848 Bg 1109  
20 B 1589 1051 Bg 538  
21 B 1498 1258 Bg 240  
22 B 1481 -1530 Bu 3011  
23 B 1344 -1582 Bu 2926  
24 B 1022 -696 Bu 1718  
25 B 983 -438 Bu 1421  
26 B 848 -505 Bu 1353  
27 B 536 -575 Bu 1111  
28 B 461 -466 Bu 927  
29 B 174 -360 Bu 534  
30 B 83 -167 Bu 250  
The calculated vibrational frequencies were scaled by 0.9252

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.