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 (1,2-Butadiene, 3-methyl-)

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3098 111 A1 2987  
2 A1 2986 45 A1 2941  
3 A1 2930 14 A1 2916  
4 A1 1896 -100 A1 1996  
5 A1 1510 40 A1 1470  
6 A1 1435 -3 A1 1438  
7 A1 1404 35 A1 1369  
8 A1 1253 -33 A1 1286  
9 A1 969 -4 A1 973  
10 A1 679 -47 A1 726  
11 A1 302 -47 A1 349  
12 A2 3075 134 A2 2941  
13 A2 1496 26 A2 1470  
14 A2 978 -7 A2 985  
15 A2 595 -22 A2 617  
16 A2 125        
17 B1 3106 55 B1 3051  
18 B1 3075 134 B1 2941  
19 B1 1500 30 B1 1470  
20 B1 1062 -6 B1 1068  
21 B1 986 -18 B1 1004  
22 B1 388 -55 B1 443  
23 B1 226 39 B1 187  
24 B1 133        
25 B2 3096 155 B2 2941  
26 B2 2930 14 B2 2916  
27 B2 1505 35 B2 1470  
28 B2 1394 25 B2 1369  
29 B2 1173 -18 B2 1191  
30 B2 944 -24 B2 968  
31 B2 823 -25 B2 848  
32 B2 540 -14 B2 554  
33 B2 155 -32 B2 187  
The calculated vibrational frequencies were scaled by 0.8719

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.