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 C6H5F (Fluorobenzene)

MP2/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3093 -8 A1 3101  
2 A1 3083 16 A1 3067  
3 A1 3063 19 A1 3044  
4 A1 1565 -31 A1 1596  
5 A1 1453 -46 A1 1499  
6 A1 1180 -40 A1 1220  
7 A1 1123 -34 A1 1157  
8 A1 989 -33 A1 1022  
9 A1 962 -46 A1 1008  
10 A1 772 -36 A1 808  
11 A1 489 -30 A1 519  
12 A2 846 -124 A2 970  
13 A2 760 -66 A2 826  
14 A2 370 -35 A2 405  
15 B1 835 -162 B1 997  
16 B1 799 -95 B1 894  
17 B1 693 -61 B1 754  
18 B1 458 -227 B1 685  
19 B1 331 -169 B1 500  
20 B1 208 -34 B1 242  
21 B2 3092 1 B2 3091  
22 B2 3072 14 B2 3058  
23 B2 1574 -29 B2 1603  
24 B2 1415 -45 B2 1460  
25 B2 1381 58 B2 1323  
26 B2 1265 29 B2 1236  
27 B2 1129 -28 B2 1157  
28 B2 1040 -26 B2 1066  
29 B2 586 -28 B2 614  
30 B2 377 -28 B2 405  
The calculated vibrational frequencies were scaled by 0.9406

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.