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 C2H5CN (ethyl cyanide)

B3LYP/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3026 25 A' 3001  
2 A 2974 19 A' 2955  
3 A 1444 -1456 A' 2900  
4 A 1241 -1013 A' 2254  
5 A 1074 -391 A' 1465  
6 A 762 -671 A' 1433  
7 A 390 -997 A' 1387  
8 A 211 -1108 A' 1319  
9 A' 3022 1945 A' 1077  
10 A' 2948 1943 A' 1005  
11 A' 2941 2105 A' 836  
12 A' 2280 1735 A' 545  
13 A' 1452 1226 A' 226  
14 A' 1419 -1582 A" 3001  
15 A' 1365 -1484 A" 2849  
16 A' 1299 -166 A" 1465  
17 A' 1053 -203 A" 1256  
18 A' 981 -41 A" 1022  
19 A' 812 26 A" 786  
20 A' 532 154 A" 378  
21 A' 208 -14 A" 222  
The calculated vibrational frequencies were scaled by 0.965

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.