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
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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 CH3CH2CH2CN (Butanenitrile)

MP2/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3013 36 A' 2977  
2 A' 2940 45 A' 2895  
3 A' 2926 38 A' 2888  
4 A' 2926 43 A' 2883  
5 A' 2011 -252 A' 2263  
6 A' 1512 40 A' 1472  
7 A' 1501 44 A' 1457  
8 A' 1486 48 A' 1438  
9 A' 1424 31 A' 1393  
10 A' 1374 28 A' 1346  
11 A' 1309 -25 A' 1334  
12 A' 1101 1 A' 1100  
13 A' 1028 -25 A' 1053  
14 A' 917 -3 A' 920  
15 A' 848 6 A' 842  
16 A' 474 -77 A' 551  
17 A' 327 -31 A' 358  
18 A' 145   A'    
19 A" 3009 23 A" 2986  
20 A" 2985 21 A" 2964  
21 A" 2965 15 A" 2950  
22 A" 1505 36 A" 1469  
23 A" 1311 44 A" 1267  
24 A" 1259 25 A" 1234  
25 A" 1132 49 A" 1083  
26 A" 881 10 A" 871  
27 A" 736 -28 A" 764  
28 A" 308 -62 A" 370  
29 A" 228   A"    
30 A" 93   A"    
The calculated vibrational frequencies were scaled by 0.9568

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.