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
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VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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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 CH3OCH2CN (Methoxyacetonitrile)

B3LYP/6-311+G(3df,2p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3026 8 A 3018  
2 A' 2884 -101 A 2985  
3 A' 2870 -88 A 2958  
4 A' 2289 -656 A 2945  
5 A' 1460 -1462 A 2922  
6 A' 1445 -800 A 2245  
7 A' 1430 -42 A 1472  
8 A' 1365 -87 A 1452  
9 A' 1181 -258 A 1439  
10 A' 1107 -324 A 1431  
11 A' 951 -417 A 1368  
12 A' 917 -370 A 1287  
13 A' 527 -672 A 1199  
14 A' 364 -797 A 1161  
15 A' 175 -952 A 1127  
16 A" 2930 1914 A 1016  
17 A" 2893 1968 A 925  
18 A" 1444 554 A 890  
19 A" 1221 635 A 586  
20 A" 1141 737 A 404  
21 A" 995 648 A 347  
22 A" 360 117 A 243  
23 A" 214 44 A 170  
24 A" 85 -28 A 113  
The calculated vibrational frequencies were scaled by 0.967

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.