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

Compare vibrational frequencies in CCCBDB for C3H5 (Allyl radical)

HF/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3114 -0 A1 3114  
2 A1 3025 -23 A1 3048  
3 A1 2976        
4 A1 1435 -53 A1 1488  
5 A1 1137 -108 A1 1245  
6 A1 902 -164 A1 1066  
7 A1 374 -53 A1 427  
8 A2 592        
9 A2 485 -64 A2 549  
10 B1 850 -118 B1 968  
11 B1 592 -210 B1 802  
12 B1 439 -79 B1 518  
13 B2 3113 8 B2 3105  
14 B2 2973 -43 B2 3016  
15 B2 1416 -47 B2 1463  
16 B2 1327 -62 B2 1389  
17 B2 1066 -116 B2 1182  
18 B2 862        
The calculated vibrational frequencies were scaled by 0.8165

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.