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
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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)-)

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3131 41 A' 3090  
2 A 3043 28 A' 3015  
3 A 3034 19 A' 3015  
4 A 3026 11 A' 3015  
5 A 3022 7 A' 3015  
6 A 3002 62 A' 2940  
7 A 2905 -14 A' 2919  
8 A 1675 14 A' 1661  
9 A 1622 12 A' 1610  
10 A 1468 35 A' 1433  
11 A 1429 7 A' 1422  
12 A 1397 12 A' 1385  
13 A 1313 -3 A' 1316  
14 A 1295 -4 A' 1299  
15 A 1280 0 A' 1280  
16 A 1191 25 A' 1166  
17 A 1082 45 A' 1037  
18 A 978 -7 A' 985  
19 A 895 33 A' 862  
20 A 473 -10 A' 483  
21 A 442 24 A' 418  
22 A 191 -21 A' 212  
23 A 2963 -8 A" 2971  
24 A 1457 4 A" 1453  
25 A 1051 34 A" 1017  
26 A 1019 17 A" 1002  
27 A 962 50 A" 912  
28 A 919 20 A" 899  
29 A 836 16 A" 820  
30 A 630 15 A" 615  
31 A 250        
32 A 198        
33 A 132 3 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9577

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.