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)-)

B1B95/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3126 36 A' 3090  
2 A 3038 23 A' 3015  
3 A 3028 13 A' 3015  
4 A 3022 7 A' 3015  
5 A 3017 2 A' 3015  
6 A 2999 59 A' 2940  
7 A 2903 -16 A' 2919  
8 A 1679 18 A' 1661  
9 A 1625 15 A' 1610  
10 A 1463 30 A' 1433  
11 A 1423 1 A' 1422  
12 A 1392 7 A' 1385  
13 A 1309 -7 A' 1316  
14 A 1291 -8 A' 1299  
15 A 1274 -6 A' 1280  
16 A 1186 20 A' 1166  
17 A 1082 45 A' 1037  
18 A 974 -11 A' 985  
19 A 891 29 A' 862  
20 A 471 -12 A' 483  
21 A 438 20 A' 418  
22 A 190 -22 A' 212  
23 A 2962 -9 A" 2971  
24 A 1451 -2 A" 1453  
25 A 1047 30 A" 1017  
26 A 1017 15 A" 1002  
27 A 961 49 A" 912  
28 A 920 21 A" 899  
29 A 835 15 A" 820  
30 A 629 14 A" 615  
31 A 250        
32 A 200        
33 A 132 3 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9537

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.