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Compare vibrational frequencies in CCCBDB for Si2H6 (disilane)

M06-2X/STO-3G

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 2691 2691   539 A1g   2152  
2 A1g 1091 1091   182 A1g   909  
3 A1g 567 567   133 A1g   434  
4 A1u 89 89   -42 A1u   131  
5 A2u 2692 2692   538 A2u   2154  
6 A2u 1003 1003   159 A2u   844  
7 Eg 2737 2737   582 Eg   2155 Eg and Eu modes switched
8 Eg 1141 1141   212 Eg   929  
9 Eg 730 730   104 Eg   625  
10 Eu 2742 2742   563 Eu   2179 Eg and Eu modes switched
11 Eu 1148 1148   209 Eu   940  
12 Eu 465 465   86 Eu   379  
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.