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 CH2CHCHCH2 (1,3-Butadiene)

QCISD/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3129 42 Ag 3087  
2 Ag 3042 39 Ag 3003  
3 A 3037 45 Ag 2992  
4 Ag 1655 25 Ag 1630  
5 A 1426 -12 Ag 1438  
6 Ag 1267 -13 Ag 1280  
7 A 1030 -166 Ag 1196  
8 Ag 864 -30 Ag 894  
9 A 880 368 Ag 512  
10 Au 982 -31 Au 1013  
11 A 705 -203 Au 908  
12 Au 496 -26 Au 522  
13 A 163 1 Au 162  
14 Bg 932 -44 Bg 976  
15 B 3042 2130 Bg 912  
16 Bg 710 -60 Bg 770  
17 B 1624 -1477 Bu 3101  
18 Bu 3044 -11 Bu 3055  
19 B 1259 -1725 Bu 2984  
20 Bu 1589 -7 Bu 1596  
21 B 970 -411 Bu 1381  
22 Bu 1273 -21 Bu 1294  
23 B 594 -396 Bu 990  
24 Bu 281 -20 Bu 301  
The calculated vibrational frequencies were scaled by 0.9454

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.