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

Compare vibrational frequencies in CCCBDB for C4H5N (Pyrrole)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3531 A1 3531  
2   -3149 A1 3149  
3   -3128 A1 3128  
4   -1472 A1 1472  
5   -1401 A1 1401  
6   -1148 A1 1148  
7   -1075 A1 1075  
8   -1017 A1 1017  
9   -882 A1 882  
10   -864 A2 864  
11   -692 A2 692  
12   -614 A2 614  
13   -827 B1 827  
14   -722 B1 722  
15   -621 B1 621  
16   -475 B1 475  
17   -3143 B2 3143  
18   -3119 B2 3119  
19   -1519 B2 1519  
20   -1424 B2 1424  
21   -1288 B2 1288  
22   -1134 B2 1134  
23   -1049 B2 1049  
24   -866 B2 866  
The calculated vibrational frequencies were scaled by 0.974

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.