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Compare vibrational frequencies in CCCBDB for CH3CH2CHO (Propanal)

B1B95/6-31G**

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' 3179 3035   54 A'   2981  
2 A' 3097 2957   53 A'   2904  
3 A' 3057 2919   24 A'   2895  
4 A' 2938 2805   -4 A'   2809  
5 A' 1871 1787   44 A'   1743  
6 A' 1526 1457   -3 A'   1460  
7 A' 1480 1414   -2 A'   1416  
8 A' 1445 1380   -10 A'   1390  
9 A' 1429 1365   -11 A'   1376  
10 A' 1386 1324   -11 A'   1335  
11 A' 1126 1075   -18 A'   1093  
12 A' 1013 968   -25 A'   993  
13 A' 881 841   -7 A'   848  
14 A' 676 646   -22 A'   668  
15 A' 242 231   -40 A'   271  
16 A" 3181 3037   45 A"   2992  
17 A" 3089 2949   7 A"   2942  
18 A" 1518 1449   -2 A"   1451  
19 A" 1291 1233   -17 A"   1250  
20 A" 1156 1104   -14 A"   1118  
21 A" 905 864   -28 A"   892  
22 A" 675 645   -15 A"   660  
23 A" 221 211   -9 A"   220  
24 A" 110 105   -30 A"   135  
The calculated vibrational frequencies were scaled by 0.9548

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.