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)

CCD/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3072 -29 A1 3101  
2 A1 3059 -8 A1 3067  
3 A1 3038 -6 A1 3044  
4 A1 1618 22 A1 1596  
5 A1 1492 -7 A1 1499  
6 A1 1236 16 A1 1220  
7 A1 1145 -12 A1 1157  
8 A1 1009 -13 A1 1022  
9 A1 983 -25 A1 1008  
10 A1 795 -13 A1 808  
11 A1 501 -18 A1 519  
12 A2 872 -98 A2 970  
13 A2 787 -39 A2 826  
14 A2 393 -12 A2 405  
15 B1 865 -132 B1 997  
16 B1 824 -70 B1 894  
17 B1 714 -40 B1 754  
18 B1 539 -146 B1 685  
19 B1 469 -31 B1 500  
20 B1 229 -13 B1 242  
21 B2 3071 -20 B2 3091  
22 B2 3047 -11 B2 3058  
23 B2 1615 12 B2 1603  
24 B2 1446 -14 B2 1460  
25 B2 1289 -34 B2 1323  
26 B2 1254 18 B2 1236  
27 B2 1140 -17 B2 1157  
28 B2 1059 -7 B2 1066  
29 B2 600 -14 B2 614  
30 B2 387 -18 B2 405  
The calculated vibrational frequencies were scaled by 0.9465

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.