return to home page

IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH3CH2CHO (Propanal)

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3106 125 A' 2981  
2 A' 2957 53 A' 2904  
3 A' 2954 59 A' 2895  
4 A' 2817 8 A' 2809  
5 A' 1660 -83 A' 1743  
6 A' 1494 34 A' 1460  
7 A' 1459 43 A' 1416  
8 A' 1397 7 A' 1390  
9 A' 1319 -57 A' 1376  
10 A' 1298 -37 A' 1335  
11 A' 1057 -36 A' 1093  
12 A' 964 -29 A' 993  
13 A' 799 -49 A' 848  
14 A' 593 -75 A' 668  
15 A' 209 -62 A' 271  
16 A" 3108 116 A" 2992  
17 A" 3045 103 A" 2942  
18 A" 1489 38 A" 1451  
19 A" 1223 -27 A" 1250  
20 A" 1057 -61 A" 1118  
21 A" 818 -74 A" 892  
22 A" 650 -10 A" 660  
23 A" 184 -36 A" 220  
24 A" 84 -51 A" 135  
The calculated vibrational frequencies were scaled by 0.885

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.