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Compare vibrational frequencies in CCCBDB for CH2CHCHO (Acrolein)

B2PLYP=FULLultrafine/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' 3582 3582   479 A'   3103  
2 A' 3493 3493   465 A'   3028  
3 A' 3427 3427   427 A'   3000  
4 A' 3232 3232   432 A'   2800  
5 A' 1810 1810   86 A'   1724  
6 A' 1768 1768   143 A'   1625  
7 A' 1566 1566   146 A'   1420  
8 A' 1469 1469   109 A'   1360  
9 A' 1394 1394   119 A'   1275  
10 A' 1206 1206   48 A'   1158  
11 A' 963 963   51 A'   912  
12 A' 561 561   -3 A'   564  
13 A' 316 316   -11 A'   327  
14 A" 1120 1120   127 A"   993  
15 A" 1015 1015   35 A"   980  
16 A" 979 979   20 A"   959  
17 A" 616 616   23 A"   593  
18 A" 153 153   -4 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.