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 CH2CO (Ketene)

MP2/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 A1 3479 3033   -37 A1   3070  
2 A1 2306 2010   -142 A1   2152  
3 A1 1575 1373   -15 A1   1388  
4 A1 1169 1019   -99 A1   1118  
5 B1 645 562   -26 B1   588  
6 B1 420 366   -162 B1   528  
7 B2 3640 3174   8 B2   3166  
8 B2 1092 952   -25 B2   977  
9 B2 396 345   -88 B2   433  
The calculated vibrational frequencies were scaled by 0.8719

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.