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 C4H4N2 (Succinonitrile)

MP2/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -2947 Ag 2947 renumbered from paper
2   -2254 Ag 2254  
3   -1422 Ag 1422  
4   -1328 Ag 1328  
5   -1023 Ag 1023  
6   -809 Ag 809  
7   -508 Ag 508  
8   -187 Ag 187  
9   -2985 Au 2985  
10   -1197 Au 1197  
11   -760 Au 760  
12   -357 Au 357 from gauche form
13     Au    
14   -2982 Bg 2982  
15   -1226 Bg 1226  
16   -951 Bg 951  
17   -387 Bg 387  
18   -2965 Bu 2965  
19   -2255 Bu 2255  
20   -1425 Bu 1425  
21   -1270 Bu 1270  
22   -917 Bu 917  
23   -526 Bu 526  
24     Bu    
The calculated vibrational frequencies were scaled by 0.9406

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.