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)-)

B3LYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3131 41 A' 3090  
2 A 3046 31 A' 3015  
3 A 3036 21 A' 3015  
4 A 3026 11 A' 3015  
5 A 3023 8 A' 3015  
6 A 2998 58 A' 2940  
7 A 2909 -10 A' 2919  
8 A 1672 11 A' 1661  
9 A 1624 14 A' 1610  
10 A 1478 45 A' 1433  
11 A 1438 16 A' 1422  
12 A 1407 22 A' 1385  
13 A 1320 4 A' 1316  
14 A 1303 4 A' 1299  
15 A 1290 10 A' 1280  
16 A 1192 26 A' 1166  
17 A 1079 42 A' 1037  
18 A 980 -5 A' 985  
19 A 897 35 A' 862  
20 A 474 -9 A' 483  
21 A 446 28 A' 418  
22 A 193 -19 A' 212  
23 A 2956 -15 A" 2971  
24 A 1466 13 A" 1453  
25 A 1058 41 A" 1017  
26 A 1023 21 A" 1002  
27 A 967 55 A" 912  
28 A 921 22 A" 899  
29 A 838 18 A" 820  
30 A 633 18 A" 615  
31 A 251        
32 A 201        
33 A 134 5 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.962

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.