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 C6H5CHO (benzaldehyde)

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

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 1011 -2088 A' 3099  
2 A 970 -2111 A' 3081  
3 A 942 -2139 A' 3081  
4 A 910 -2133 A' 3043  
5 A 846 -2188 A' 3034  
6 A 746 -2060 A' 2806  
7 A 685 -1043 A' 1728  
8 A 454 -1160 A' 1614  
9 A 404 -1199 A' 1603  
10 A 233 -1259 A' 1492  
11 A 120 -1340 A' 1460  
12 A' 3094 1707 A' 1387  
13 A' 3086 1772 A' 1314  
14 A' 3077 1801 A' 1276  
15 A' 3065 1863 A' 1202  
16 A' 3055 1887 A' 1168  
17 A' 2773 1615 A' 1158  
18 A' 1736 662 A' 1074  
19 A' 1582 556 A' 1026  
20 A' 1566 570 A' 996  
21 A' 1467 642 A' 825  
22 A' 1433 784 A' 649  
23 A' 1379 762 A' 617  
24 A' 1306 869 A' 437  
25 A' 1285 1061 A' 224  
26 A' 1184 181 A" 1003  
27 A' 1146 150 A" 996  
28 A' 1142 164 A" 978  
29 A' 1062 144 A" 918  
30 A' 1008 156 A" 852  
31 A' 978 238 A" 740  
32 A' 809 121 A" 688  
33 A' 638 188 A" 450  
34 A' 604 204 A" 400  
35 A' 426 209 A" 217  
36 A' 212 101 A" 111  
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.