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 SiH2D2 (silane-d2)

mPW1PW91/aug-cc-pVTZ

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 2239 2145   -44 A1   2189  
2 A1 1601 1534   -53 A1   1587  
3 A1 941 901   -43 A1   944  
4 A1 676 648   -35 A1   683  
5 A2 842 806   -38 A2   844  
6 B1 1622 1554   -629 B1   2183  
7 B1 852 816   73 B1   743  
8 B2 2245 2151   550 B2   1601  
9 B2 734 704   -158 B2   862  
The calculated vibrational frequencies were scaled by 0.9581

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.