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

wB97X-D/TZVP

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' 3216 3071    A'      
2 A' 3046 2909    A'      
3 A' 2860 2732   -83 A'   2815  
4 A' 1669 1594    A'      
5 A' 1435 1371   -57 A'   1428  
6 A' 1315 1256   -59 A'   1315  
7 A' 1169 1117   17 A'   1100  
8 A' 994 950   -82 A'   1032  
9 A' 841 804   -19 A'   823  
10 A' 392 375   12 A'   363  
11 A" 3125 2984    A"      
12 A" 1431 1366    A"      
13 A" 1045 998    A"      
14 A" 750 717   -25 A"   742  
15 A" 87 83   -62 A"   145  
The calculated vibrational frequencies were scaled by 0.955

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.