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 CH2CHCHCH2 (1,3-Butadiene)

HF/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3113 26 Ag 3087  
2 Ag 3031 28 Ag 3003  
3 Ag 2984 -8 Ag 2992  
4 Ag 1690 60 Ag 1630  
5 Ag 1418 -20 Ag 1438  
6 Ag 1256 -24 Ag 1280  
7 Ag 1139 -57 Ag 1196  
8 Ag 830 -64 Ag 894  
9 Ag 463 -49 Ag 512  
10 Au 1032 19 Au 1013  
11 Au 936 28 Au 908  
12 Au 497 -25 Au 522  
13 Au 125 -37 Au 162  
14 Bg 1001 25 Bg 976  
15 Bg 940 28 Bg 912  
16 Bg 744 -26 Bg 770  
17 Bu 3113 12 Bu 3101  
18 Bu 3033 -22 Bu 3055  
19 Bu 2980 -4 Bu 2984  
20 Bu 1632 36 Bu 1596  
21 Bu 1367 -14 Bu 1381  
22 Bu 1246 -48 Bu 1294  
23 Bu 943 -47 Bu 990  
24 Bu 271 -30 Bu 301  
The calculated vibrational frequencies were scaled by 0.8165

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.