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=FULL/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1' 1998 -123 A1' 2121  
2 A1 1795 -246 A1' 2042  
3 A1' 632 189 A1' 443  
4 A1 593 180 A1' 413  
5 A2' 342 -41 A2' 383  
6 A1 90 -1944 A2" 2034  
7 A2" 757 138 A2" 619  
8 B1 613 184 A2" 429  
9 A2" 103 3 A2" 100  
10 B2 2047 33 E' 2013  
12 B2 289 -356 E' 645  
11 E' 884 239 E' 645  
14 E 2125 1583 E' 543  
12 E' 560 18 E' 543  
15 E 765 290 E' 474  
13 E' 489 15 E' 474  
16 E 575 470 E' 105  
14 E' 144 39 E' 105  
17 E 552 478 E' 74  
15 E' 60 -15 E' 74  
18 E 402 -86 E" 488  
16 E" 604 116 E" 488  
19 E 115 -260 E" 375  
17 E" 456 81 E" 375  
20 E 67 -30 E" 97  
18 E" 120 23 E" 97  
The calculated vibrational frequencies were scaled by 0.9422

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.