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 C3F8 (perfluoropropane)

mPW1PW91/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 1339 -31 A1 1370 renumbered
2 A 1257 -5 A1 1262 renumbered
3 A 1208 54 A1 1155 renumbered
4 A 1133 352 A1 781 renumbered
5 A 751 86 A1 665 renumbered
6 A 637 90 A1 547 renumbered
7 A 536 153 A1 383 renumbered
8 A 513 195 A1 318 renumbered
9 A 359 208 A1 151 renumbered
10 A 331        
11 A 299 -238 A2 537 renumbered
12 A 208 -139 A2 347 renumbered
13 A 140 -136 A2 276 renumbered
14 A 20        
15 B 1320 52 B1 1268 renumbered, B1 and B2 switched
16 B 1250 96 B1 1155 renumbered, B1 and B2 switched
17 B 1199 581 B1 618 renumbered, B1 and B2 switched
18 B 1193 732 B1 461 renumbered, B1 and B2 switched
19 B 982 763 B1 219 renumbered, B1 and B2 switched
20 B 694   B1   renumbered, B1 and B2 switched
21 B 592 -758 B2 1350 renumbered, B1 and B2 switched
22 B 506 -704 B2 1210 renumbered, B1 and B2 switched
23 B 435 -572 B2 1008 renumbered, B1 and B2 switched
24 B 320 -411 B2 731 renumbered, B1 and B2 switched
25 B 250 -287 B2 537 renumbered, B1 and B2 switched
26 B 194 -143 B2 337 renumbered, B1 and B2 switched
27 B 70 -206 B2 276 renumbered, B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9483

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.