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 C6H4F2 (1,4-difluorobenzene)

HF/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3057 -31 Ag 3088  
2 Ag 1607 12 Ag 1595  
3 Ag 1279 29 Ag 1250  
4 Ag 1090 -50 Ag 1140  
5 Ag 808 -51 Ag 859  
6 Ag 404 -46 Ag 450  
7 Au 959 14 Au 945  
8 Au 396 -24 Au 420  
9 B1g 823 23 B1g 800  
10 B1u 3038 -35 B1u 3073  
11 B1u 1503 -11 B1u 1514  
12 B1u 1238 10 B1u 1228  
13 B1u 950 -64 B1u 1014  
14 B1u 689 -51 B1u 740  
15 B2g 933 5 B2g 928  
16 B2g 687 -5 B2g 692  
17 B2g 347 -27 B2g 374  
18 B2u 3055 -18 B2u 3073  
19 B2u 1358 -275 B2u 1633 or maybe 1431
20 B2u 1044 -262 B2u 1306  
21 B2u 935 -150 B2u 1085  
22 B2u 298 -50 B2u 348  
23 B3g 3045 -40 B3g 3085  
24 B3g 1535 -82 B3g 1617  
25 B3g 1224 -61 B3g 1285  
26 B3g 596 -39 B3g 635  
27 B3g 386 -48 B3g 434  
28 B3u 807 -31 B3u 838  
29 B3u 487 -18 B3u 505  
30 B3u 147 -11 B3u 158  
The calculated vibrational frequencies were scaled by 0.8165

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.