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 C4H4N2 (Succinonitrile)

MP2/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2947 0 Ag 2947 renumbered from paper
2 Ag 2088 -166 Ag 2254  
3 Ag 1447 25 Ag 1422  
4 Ag 1346 18 Ag 1328  
5 Ag 1007 -16 Ag 1023  
6 Ag 931 122 Ag 809  
7 Ag 477 -31 Ag 508  
8 Ag 201 14 Ag 187  
9 Au 3011 26 Au 2985  
10 Au 1168 -29 Au 1197  
11 Au 749 -11 Au 760  
12 Au 356 -1 Au 357 from gauche form
13 Au 75   Au    
14 Bg 2995 13 Bg 2982  
15 Bg 1274 48 Bg 1226  
16 Bg 1010 59 Bg 951  
17 Bg 320 -67 Bg 387  
18 Bu 2955 -10 Bu 2965  
19 Bu 2091 -164 Bu 2255  
20 Bu 1452 27 Bu 1425  
21 Bu 1248 -22 Bu 1270  
22 Bu 896 -21 Bu 917  
23 Bu 478 -48 Bu 526  
24 Bu 119   Bu    
The calculated vibrational frequencies were scaled by 0.943

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.