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 Fe(CO)5 (Iron pentacarbonyl)

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1' 1859 -261 A1' 2121  
2 A1' 1804 -237 A1' 2042  
3 A1' 609 166 A1' 443  
4 A1' 457 44 A1' 413  
5 A2' 390 7 A2' 383  
6 A2" 1780 -254 A2" 2034  
7 A2" 748 129 A2" 619  
8 A2" 590 161 A2" 429  
9 A2" 107 7 A2" 100  
10 E' 2427 413 E' 2013  
11 E' 968 323 E' 645  
12 E' 550 7 E' 543  
13 E' 528 54 E' 474  
14 E' 160 55 E' 105  
15 E' 76 2 E' 74  
16 E" 635 147 E" 488  
17 E" 463 88 E" 375  
18 E" 119 22 E" 97  
The calculated vibrational frequencies were scaled by 0.976

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.