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 Fe(CO)5 (Iron pentacarbonyl)

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1' 1871 -249 A1' 2121  
2 A1' 1830 -211 A1' 2042  
3 A1' 607 164 A1' 443  
4 A1' 459 45 A1' 413  
5 A2' 400 17 A2' 383  
6 A2" 1779 -255 A2" 2034  
7 A2" 747 128 A2" 619  
8 A2" 582 153 A2" 429  
9 A2" 112 12 A2" 100  
10 E' 2348 334 E' 2013  
11 E' 955 310 E' 645  
12 E' 544 2 E' 543  
13 E' 536 62 E' 474  
14 E' 162 57 E' 105  
15 E' 77 3 E' 74  
16 E" 634 146 E" 488  
17 E" 471 96 E" 375  
18 E" 122 25 E" 97  
The calculated vibrational frequencies were scaled by 0.9653

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.