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Compare vibrational frequencies in CCCBDB for CH3CHO+ (acetaldehyde cation)

AM1

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' 3082 2938    A'      
2 A' 3001 2861    A'      
3 A' 2795 2665   -150 A'   2815  
4 A' 1769 1687    A'      
5 A' 1348 1285   -143 A'   1428  
6 A' 1287 1227   -88 A'   1315  
7 A' 1132 1079   -21 A'   1100  
8 A' 1073 1024   -8 A'   1032  
9 A' 991 945   122 A'   823  
10 A' 408 389   26 A'   363  
11 A" 2965 2827    A"      
12 A" 1316 1255    A"      
13 A" 1058 1009    A"      
14 A" 775 739   -3 A"   742  
15 A" 77 73   -72 A"   145  
The calculated vibrational frequencies were scaled by 0.9535

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.