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Compare vibrational frequencies in CCCBDB for CH3COF (Acetyl fluoride)

PBEPBE/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' 3430 3134   91 A'   3043  
2 A' 3244 2964   9 A'   2955  
3 A' 1838 1679   -191 A'   1870  
4 A' 1612 1473   33 A'   1440  
5 A' 1478 1351   -27 A'   1378  
6 A' 1273 1163   -25 A'   1188  
7 A' 1028 939   -61 A'   1000  
8 A' 847 774   -52 A'   826  
9 A' 535 489   -109 A'   598  
10 A' 377 345   -75 A'   420  
11 A" 3406 3112   108 A"   3004  
12 A" 1613 1474   37 A"   1437  
13 A" 1066 974   -80 A"   1054  
14 A" 516 471   -96 A"   567  
15 A" 69 63   -60 A"   123  
The calculated vibrational frequencies were scaled by 0.9136

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.