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)

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2960 13 Ag 2947 renumbered from paper
2 Ag 2098 -156 Ag 2254  
3 Ag 1401 -21 Ag 1422  
4 Ag 1282 -46 Ag 1328  
5 Ag 987 -36 Ag 1023  
6 Ag 892 83 Ag 809  
7 Ag 460 -48 Ag 508  
8 Ag 198 11 Ag 187  
9 Au 3056 71 Au 2985  
10 Au 1113 -84 Au 1197  
11 Au 718 -42 Au 760  
12 Au 348 -9 Au 357 from gauche form
13 Au 64   Au    
14 Bg 3044 62 Bg 2982  
15 Bg 1211 -15 Bg 1226  
16 Bg 959 8 Bg 951  
17 Bg 317 -70 Bg 387  
18 Bu 2967 2 Bu 2965  
19 Bu 2102 -153 Bu 2255  
20 Bu 1416 -9 Bu 1425  
21 Bu 1194 -76 Bu 1270  
22 Bu 866 -51 Bu 917  
23 Bu 463 -63 Bu 526  
24 Bu 115   Bu    
The calculated vibrational frequencies were scaled by 0.8955

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.