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)

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2966 19 Ag 2947 renumbered from paper
2 Ag 2133 -121 Ag 2254  
3 Ag 1428 6 Ag 1422  
4 Ag 1313 -15 Ag 1328  
5 Ag 983 -40 Ag 1023  
6 Ag 890 81 Ag 809  
7 Ag 457 -51 Ag 508  
8 Ag 203 16 Ag 187  
9 Au 3064 79 Au 2985  
10 Au 1135 -62 Au 1197  
11 Au 725 -35 Au 760  
12 Au 349 -8 Au 357 from gauche form
13 Au 64   Au    
14 Bg 3053 71 Bg 2982  
15 Bg 1232 6 Bg 1226  
16 Bg 979 28 Bg 951  
17 Bg 319 -68 Bg 387  
18 Bu 2972 7 Bu 2965  
19 Bu 2136 -119 Bu 2255  
20 Bu 1442 17 Bu 1425  
21 Bu 1218 -52 Bu 1270  
22 Bu 853 -64 Bu 917  
23 Bu 466 -60 Bu 526  
24 Bu 118   Bu    
The calculated vibrational frequencies were scaled by 0.885

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.