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 SiH2F2 (difluorosilane)

PBEPBE/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 A1 2164 2134   -112 A1   2246  
2 A1 893 881   -101 A1   982  
3 A1 753 742   -127 A1   870  
4 A1 263 260   -63 A1   323  
5 A2 664 655   -75 A2   730  
6 B1 2194 2164   -86 B1   2251  
7 B1 647 638   -92 B1   730  
8 B2 928 915   -66 B2   981  
9 B2 810 799   -104 B2   903  
The calculated vibrational frequencies were scaled by 0.9862

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.