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Compare vibrational frequencies in CCCBDB for CH3CH2CHO (Propanal)

PBEPBE/3-21G*

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' 3080 2937   -44 A'   2981  
2 A' 3003 2863   -41 A'   2904  
3 A' 2959 2821   -74 A'   2895  
4 A' 2792 2662   -147 A'   2809  
5 A' 1685 1606   -137 A'   1743  
6 A' 1517 1446   -14 A'   1460  
7 A' 1452 1385   -31 A'   1416  
8 A' 1419 1353   -37 A'   1390  
9 A' 1393 1328   -48 A'   1376  
10 A' 1314 1253   -82 A'   1335  
11 A' 1090 1039   -54 A'   1093  
12 A' 999 952   -41 A'   993  
13 A' 836 797   -51 A'   848  
14 A' 666 635   -33 A'   668  
15 A' 260 248   -23 A'   271  
16 A" 3076 2933   -59 A"   2992  
17 A" 2987 2848   -94 A"   2942  
18 A" 1517 1446   -5 A"   1451  
19 A" 1275 1215   -35 A"   1250  
20 A" 1130 1077   -41 A"   1118  
21 A" 905 863   -29 A"   892  
22 A" 674 642   -18 A"   660  
23 A" 235 224   4 A"   220  
24 A" 108 103   -32 A"   135  
The calculated vibrational frequencies were scaled by 0.9535

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.