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 C2F6 (hexafluoroethane)

B2PLYP/6-31G*

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 A1g 1464 1390   -30 A1g   1420  
2 A1g 809 768   -41 A1g   809  
3 A1g 350 332   -17 A1g   349  
4 A1u 53 50   -18 A1u   68  
5 A2u 1141 1083   -34 A2u   1117  
6 A2u 704 669   -45 A2u   714  
7 Eg 1278 1213   -24 Eg   1237  
8 Eg 616 585   -35 Eg   620  
9 Eg 375 356   -24 Eg   380  
10 Eu 1289 1223   -27 Eu   1251  
11 Eu 514 488   -35 Eu   523  
12 Eu 211 200   -16 Eu   216  
The calculated vibrational frequencies were scaled by 0.9492

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.