return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for CF3CHF2 (pentafluoroethane)

PBE1PBE/cc-pVDZ

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A' 3114 2994   -8 A'   3002  
2 A' 1462 1405   13 A'   1392  
3 A' 1335 1284   -26 A'   1310  
4 A' 1224 1177   -22 A'   1199  
5 A' 1164 1120   -22 A'   1142  
6 A' 879 845   -23 A'   868  
7 A' 728 700   -27 A'   727  
8 A' 582 559   -19 A'   578  
9 A' 523 503   -20 A'   523  
10 A' 361 347   -17 A'   364  
11 A' 236 227   -23 A'   250  
12 A" 1372 1319   -39 A"   1358  
13 A" 1264 1215   -10 A"   1225  
14 A" 1185 1139   -7 A"   1146  
15 A" 586 563   -29 A"   592  
16 A" 414 398   -22 A"   420  
17 A" 200 193   -15 A"   208  
18 A" 58 56   -19 A"   75  
The calculated vibrational frequencies were scaled by 0.9615

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.