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)

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2972 25 Ag 2947 renumbered from paper
2 Ag 2132 -122 Ag 2254  
3 Ag 1440 18 Ag 1422  
4 Ag 1318 -10 Ag 1328  
5 Ag 974 -49 Ag 1023  
6 Ag 886 77 Ag 809  
7 Ag 455 -53 Ag 508  
8 Ag 202 15 Ag 187  
9 Au 3070 85 Au 2985  
10 Au 1142 -55 Au 1197  
11 Au 730 -30 Au 760  
12 Au 347 -10 Au 357 from gauche form
13 Au 63   Au    
14 Bg 3059 77 Bg 2982  
15 Bg 1238 12 Bg 1226  
16 Bg 986 35 Bg 951  
17 Bg 317 -70 Bg 387  
18 Bu 2978 13 Bu 2965  
19 Bu 2134 -121 Bu 2255  
20 Bu 1454 29 Bu 1425  
21 Bu 1226 -44 Bu 1270  
22 Bu 846 -71 Bu 917  
23 Bu 464 -62 Bu 526  
24 Bu 118   Bu    
The calculated vibrational frequencies were scaled by 0.8924

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.