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 C5H8 (1,3-Pentadiene, (E)-)

BLYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3138 48 A' 3090  
2 A 3057 42 A' 3015  
3 A 3051 36 A' 3015  
4 A 3040 25 A' 3015  
5 A 3032 17 A' 3015  
6 A 3013 73 A' 2940  
7 A 2932 13 A' 2919  
8 A 1636 -25 A' 1661  
9 A 1608 -2 A' 1610  
10 A 1510 77 A' 1433  
11 A 1456 34 A' 1422  
12 A 1415 30 A' 1385  
13 A 1332 16 A' 1316  
14 A 1315 16 A' 1299  
15 A 1305 25 A' 1280  
16 A 1185 19 A' 1166  
17 A 1068 31 A' 1037  
18 A 974 -11 A' 985  
19 A 896 34 A' 862  
20 A 478 -5 A' 483  
21 A 452 34 A' 418  
22 A 196 -16 A' 212  
23 A 2965 -6 A" 2971  
24 A 1502 49 A" 1453  
25 A 1059 42 A" 1017  
26 A 1017 15 A" 1002  
27 A 951 39 A" 912  
28 A 890 -9 A" 899  
29 A 818 -2 A" 820  
30 A 625 10 A" 615  
31 A 250        
32 A 201        
33 A 134 5 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9935

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.