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)

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2049 -72 A1' 2121  
2 A 1988 -53 A1' 2042  
3 A 1897 1455 A1' 443  
4 A 1840 1427 A1' 413  
5 A 1836 1453 A2' 383  
6 A 497 -1537 A2" 2034  
7 A 494 -125 A2" 619  
8 A 494 65 A2" 429  
9 A 489 389 A2" 100  
10 A 443 -1570 E' 2013  
11 A 443 -1570 E' 2013  
12 A 361 -284 E' 645  
13 A 347 -298 E' 645  
14 A 345 -198 E' 543  
15 A 343 -199 E' 543  
16 A 322 -152 E' 474  
17 A 321 -153 E' 474  
18 A 274 169 E' 105  
19 A 251 146 E' 105  
20 A 210 136 E' 74  
21 A 97 23 E' 74  
22 A 95 -393 E" 488  
23 A 94 -394 E" 488  
24 A 94 -281 E" 375  
25 A 74 -301 E" 375  
26 A 73 -24 E" 97  
27 A 27 -70 E" 97  
The calculated vibrational frequencies were scaled by 0.9125

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.