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/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2945 -2 Ag 2947 renumbered from paper
2 Ag 1964 -290 Ag 2254  
3 Ag 1470 48 Ag 1422  
4 Ag 1379 51 Ag 1328  
5 Ag 1002 -21 Ag 1023  
6 Ag 914 105 Ag 809  
7 Ag 465 -43 Ag 508  
8 Ag 197 10 Ag 187  
9 Au 3024 39 Au 2985  
10 Au 1185 -12 Au 1197  
11 Au 753 -7 Au 760  
12 Au 335 -22 Au 357 from gauche form
13 Au 74   Au    
14 Bg 3004 22 Bg 2982  
15 Bg 1286 60 Bg 1226  
16 Bg 1049 98 Bg 951  
17 Bg 299 -88 Bg 387  
18 Bu 2951 -14 Bu 2965  
19 Bu 1968 -287 Bu 2255  
20 Bu 1477 52 Bu 1425  
21 Bu 1291 21 Bu 1270  
22 Bu 865 -52 Bu 917  
23 Bu 461 -65 Bu 526  
24 Bu 116   Bu    
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.