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Compare vibrational frequencies in CCCBDB for H2COO (Dioxymethyl radical)

mPW1PW91/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 A' 3615 3178           
2 A' 3399 2987           
3 A' 1566 1376   -59 A'   1435  
4 A' 1473 1294   8 A'   1286  
5 A' 1295 1138   -103 A'   1241  
6 A' 1138 1000   92 A'   908  
7 A' 513 451           
8 A" 680 598   -250 A"   848  
9 A" 561 493           
The calculated vibrational frequencies were scaled by 0.8789

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.