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
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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)-)

mPW1PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3114 24 A' 3090  
2 A 3026 11 A' 3015  
3 A 3017 2 A' 3015  
4 A 3010 -5 A' 3015  
5 A 3006 -9 A' 3015  
6 A 2986 46 A' 2940  
7 A 2889 -30 A' 2919  
8 A 1671 10 A' 1661  
9 A 1617 7 A' 1610  
10 A 1460 27 A' 1433  
11 A 1421 -1 A' 1422  
12 A 1390 5 A' 1385  
13 A 1305 -11 A' 1316  
14 A 1287 -12 A' 1299  
15 A 1272 -8 A' 1280  
16 A 1184 18 A' 1166  
17 A 1078 41 A' 1037  
18 A 972 -13 A' 985  
19 A 890 28 A' 862  
20 A 470 -13 A' 483  
21 A 439 21 A' 418  
22 A 190 -22 A' 212  
23 A 2949 -22 A" 2971  
24 A 1448 -5 A" 1453  
25 A 1046 29 A" 1017  
26 A 1014 12 A" 1002  
27 A 958 46 A" 912  
28 A 918 19 A" 899  
29 A 833 13 A" 820  
30 A 626 11 A" 615  
31 A 248        
32 A 196        
33 A 130 1 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9466

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.