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)

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3125 38 Ag 3087  
2 Ag 3022 19 Ag 3003  
3 A 3013 21 Ag 2992  
4 Ag 1615 -15 Ag 1630  
5 A 1446 8 Ag 1438  
6 Ag 1286 6 Ag 1280  
7 A 1048 -148 Ag 1196  
8 Ag 866 -28 Ag 894  
9 A 858 346 Ag 512  
10 Au 959 -54 Au 1013  
11 A 710 -198 Au 908  
12 Au 468 -54 Au 522  
13 A 184 22 Au 162  
14 Bg 913 -63 Bg 976  
15 B 3025 2113 Bg 912  
16 Bg 653 -117 Bg 770  
17 B 1581 -1520 Bu 3101  
18 Bu 3026 -29 Bu 3055  
19 B 1274 -1710 Bu 2984  
20 Bu 1558 -38 Bu 1596  
21 B 971 -410 Bu 1381  
22 Bu 1298 4 Bu 1294  
23 B 612 -378 Bu 990  
24 Bu 284 -17 Bu 301  
The calculated vibrational frequencies were scaled by 0.976

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.