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Compare vibrational frequencies in CCCBDB for CH2CHCHO (Acrolein)

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' 3542 3542   439 A'   3103  
2 A' 3455 3455   427 A'   3028  
3 A' 3390 3390   390 A'   3000  
4 A' 3164 3164   364 A'   2800  
5 A' 1800 1800   76 A'   1724  
6 A' 1779 1779   154 A'   1625  
7 A' 1555 1555   135 A'   1420  
8 A' 1454 1454   94 A'   1360  
9 A' 1383 1383   108 A'   1275  
10 A' 1193 1193   35 A'   1158  
11 A' 952 952   40 A'   912  
12 A' 556 556   -8 A'   564  
13 A' 308 308   -19 A'   327  
14 A" 1109 1109   116 A"   993  
15 A" 1002 1002   22 A"   980  
16 A" 971 971   12 A"   959  
17 A" 607 607   14 A"   593  
18 A" 159 159   2 A"   157  
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.