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 C3H6O (2-Propen-1-ol)

BLYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3574 -101 A 3675  
2 A' 3150 48 A 3102  
3 A' 3070 48 A 3022  
4 A' 3042 47 A 2995  
5 A' 2836 -98 A 2934  
6 A' 1665 -1201 A 2866  
7 A' 1484 -170 A 1654  
8 A' 1429 -24 A 1453  
9 A' 1404 -10 A 1414  
10 A' 1289 -94 A 1384  
11 A' 1212 -108 A 1320  
12 A' 1098 -195 A 1293  
13 A' 968 -223 A 1191  
14 A' 858 -274 A 1132  
15 A' 577 -533 A 1110  
16 A' 267 -771 A 1038  
17 A" 2840 1845 A 995  
18 A" 1207 288 A 919  
19 A" 1011 126 A 885  
20 A" 992 386 A 606  
21 A" 892        
22 A" 540 162 A 377  
23 A" 259 -18 A 277  
24 A" 133 -55 A 188  
The calculated vibrational frequencies were scaled by 0.9919

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.