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Compare vibrational frequencies in CCCBDB for Si2H6 (disilane)

B3LYP/CEP-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 2125 2058   -94 A1g   2152  
2 A1g 870 842   -67 A1g   909  
3 A1g 416 403   -32 A1g   434  
4 A1u 105 102   -29 A1u   131  
5 A2u 2116 2049   -105 A2u   2154  
6 A2u 800 775   -69 A2u   844  
7 Eg 2146 2078   -77 Eg   2155 Eg and Eu modes switched
8 Eg 910 882   -48 Eg   929  
9 Eg 614 595   -30 Eg   625  
10 Eu 2160 2092   -87 Eu   2179 Eg and Eu modes switched
11 Eu 920 891   -49 Eu   940  
12 Eu 380 368   -11 Eu   379  
The calculated vibrational frequencies were scaled by 0.9684

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.