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
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VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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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)-)

HF/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3081 -9 A' 3090  
2 A 3007 -8 A' 3015  
3 A 3000 -15 A' 3015  
4 A 2990 -25 A' 3015  
5 A 2989 -26 A' 3015  
6 A 2944 4 A' 2940  
7 A 2867 -52 A' 2919  
8 A 1721 60 A' 1661  
9 A 1652 42 A' 1610  
10 A 1490 57 A' 1433  
11 A 1453 31 A' 1422  
12 A 1432 47 A' 1385  
13 A 1338 22 A' 1316  
14 A 1322 23 A' 1299  
15 A 1307 27 A' 1280  
16 A 1196 30 A' 1166  
17 A 1079 42 A' 1037  
18 A 980 -5 A' 985  
19 A 901 39 A' 862  
20 A 473 -10 A' 483  
21 A 451 33 A' 418  
22 A 197 -15 A' 212  
23 A 2913 -58 A" 2971  
24 A 1480 27 A" 1453  
25 A 1094 77 A" 1017  
26 A 1056 54 A" 1002  
27 A 1015 103 A" 912  
28 A 985 86 A" 899  
29 A 875 55 A" 820  
30 A 648 33 A" 615  
31 A 247        
32 A 191        
33 A 123 -6 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9029

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.