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
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)-)

HF/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3091 1 A' 3090  
2 A 3019 4 A' 3015  
3 A 3010 -5 A' 3015  
4 A 3000 -15 A' 3015  
5 A 2997 -18 A' 3015  
6 A 2958 18 A' 2940  
7 A 2870 -49 A' 2919  
8 A 1695 34 A' 1661  
9 A 1621 11 A' 1610  
10 A 1479 46 A' 1433  
11 A 1437 15 A' 1422  
12 A 1416 31 A' 1385  
13 A 1318 2 A' 1316  
14 A 1300 1 A' 1299  
15 A 1288 8 A' 1280  
16 A 1183 17 A' 1166  
17 A 1070 33 A' 1037  
18 A 970 -15 A' 985  
19 A 891 29 A' 862  
20 A 464 -19 A' 483  
21 A 442 24 A' 418  
22 A 193 -19 A' 212  
23 A 2928 -43 A" 2971  
24 A 1470 17 A" 1453  
25 A 1080 63 A" 1017  
26 A 1040 38 A" 1002  
27 A 1006 94 A" 912  
28 A 980 81 A" 899  
29 A 861 41 A" 820  
30 A 643 28 A" 615  
31 A 247        
32 A 189        
33 A 125 -4 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9004

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.