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Compare vibrational frequencies in CCCBDB for SiH2D2 (silane-d2)

B2PLYP/3-21G*

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 2319 2319   130 A1   2189  
2 A1 1658 1658   71 A1   1587  
3 A1 971 971   27 A1   944  
4 A1 699 699   16 A1   683  
5 A2 864 864   20 A2   844  
6 B1 1680 1680   -503 B1   2183  
7 B1 885 885   142 B1   743  
8 B2 2324 2324   723 B2   1601  
9 B2 763 763   -99 B2   862  
The calculated vibrational frequencies were scaled by 1

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.