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Compare vibrational frequencies in CCCBDB for CH3CH2CHO (Propanal)

B3PW91/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' 3509 3106   125 A'   2981  
2 A' 3341 2957   53 A'   2904  
3 A' 3338 2954   59 A'   2895  
4 A' 3183 2817   8 A'   2809  
5 A' 1875 1660   -83 A'   1743  
6 A' 1689 1494   34 A'   1460  
7 A' 1649 1459   43 A'   1416  
8 A' 1578 1397   7 A'   1390  
9 A' 1491 1319   -57 A'   1376  
10 A' 1467 1298   -37 A'   1335  
11 A' 1194 1057   -36 A'   1093  
12 A' 1090 965   -28 A'   993  
13 A' 902 799   -49 A'   848  
14 A' 671 594   -74 A'   668  
15 A' 236 209   -62 A'   271  
16 A" 3512 3108   116 A"   2992  
17 A" 3440 3045   103 A"   2942  
18 A" 1683 1489   38 A"   1451  
19 A" 1382 1223   -27 A"   1250  
20 A" 1194 1057   -61 A"   1118  
21 A" 924 818   -74 A"   892  
22 A" 735 650   -10 A"   660  
23 A" 207 184   -36 A"   220  
24 A" 95 84   -51 A"   135  
The calculated vibrational frequencies were scaled by 0.885

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.