National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 C6H4F2 (1,4-difluorobenzene)

MP2/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3088 Ag 3088  
2   -1595 Ag 1595  
3   -1250 Ag 1250  
4   -1140 Ag 1140  
5   -859 Ag 859  
6   -450 Ag 450  
7   -945 Au 945  
8   -420 Au 420  
9   -800 B1g 800  
10   -3073 B1u 3073  
11   -1514 B1u 1514  
12   -1228 B1u 1228  
13   -1014 B1u 1014  
14   -740 B1u 740  
15   -928 B2g 928  
16   -692 B2g 692  
18   -374 B2g 374  
19   -1633 B2u 1633 or maybe 1431
20   -1306 B2u 1306  
21   -1085 B2u 1085  
22   -348 B2u 348  
23   -3085 B3g 3085  
24   -1617 B3g 1617  
25   -1285 B3g 1285  
26   -635 B3g 635  
27   -434 B3g 434  
28   -838 B3u 838  
29   -505 B3u 505  
30   -158 B3u 158  
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.