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Compare vibrational frequencies in CCCBDB for CH3CHO (Acetaldehyde)

TPSSh/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' 3496 3496   482 A'   3014  
2 A' 3304 3304   381 A'   2923  
3 A' 3158 3158   442 A'   2716  
4 A' 1846 1846   103 A'   1743  
5 A' 1666 1666   233 A'   1433  
6 A' 1533 1533   138 A'   1395  
7 A' 1477 1477   125 A'   1352  
8 A' 1166 1166   52 A'   1114  
9 A' 935 935   68 A'   867  
10 A' 490 490   -19 A'   509  
11 A" 3460 3460   496 A"   2964  
12 A" 1666 1666   235 A"   1431  
13 A" 1139 1139   37 A"   1102  
14 A" 790 790   26 A"   764  
15 A" 152 152   2 A"   150  
The calculated vibrational frequencies were scaled by 1

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.