return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
Molecule problem. Defaulted to H2CO
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for H2CO (Formaldehyde)

LSDA/6-31G(2df,p)

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 2790 2746   -36 A1   2782  
2 A1 1841 1812   66 A1   1746  
3 A1 1481 1458   -42 A1   1500  
4 B1 1149 1131   -36 B1   1167  
5 B2 2832 2787   -56 B2   2843  
6 B2 1227 1207   -42 B2   1249  
The calculated vibrational frequencies were scaled by 0.984

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.