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 C3F8 (perfluoropropane)

B3LYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1282 -88 A1 1370 renumbered
2 A1 1272 10 A1 1262 renumbered
3 A1 1125 -30 A1 1155 renumbered
4 A1 712 -69 A1 781 renumbered
5 A1 619 -46 A1 665 renumbered
6 A1 492 -55 A1 547 renumbered
7 A1 345 -38 A1 383 renumbered
8 A1 299 -19 A1 318 renumbered
9 A1 138 -13 A1 151 renumbered
10 A2 1209        
11 A2 516 -21 A2 537 renumbered
12 A2 312 -35 A2 347 renumbered
13 A2 202 -74 A2 276 renumbered
14 A2 28i        
15 B1 1251 -17 B1 1268 renumbered, B1 and B2 switched
16 B1 1158 4 B1 1155 renumbered, B1 and B2 switched
17 B1 573 -45 B1 618 renumbered, B1 and B2 switched
18 B1 415 -46 B1 461 renumbered, B1 and B2 switched
19 B1 190 -29 B1 219 renumbered, B1 and B2 switched
20 B1 75   B1   renumbered, B1 and B2 switched
21 B2 1268 -82 B2 1350 renumbered, B1 and B2 switched
22 B2 1188 -22 B2 1210 renumbered, B1 and B2 switched
23 B2 963 -44 B2 1008 renumbered, B1 and B2 switched
24 B2 653 -78 B2 731 renumbered, B1 and B2 switched
25 B2 483 -54 B2 537 renumbered, B1 and B2 switched
26 B2 314 -23 B2 337 renumbered, B1 and B2 switched
27 B2 243 -33 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.962

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.