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

Compare vibrational frequencies in CCCBDB for C2H4+ (Ethylene cation)

HSEh1PBE/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3034        
2 Ag 3034 1545 Ag 1488  
3 Ag 1503 244 Ag 1259  
4 Ag 1503 1419 Au 84  
5 Ag 1233        
6 Ag 1233        
7 Au 413i -1314 B3u 901  
8 Au 413i -1516 B2g 1103  
9 B1u 3030        
10 B1u 3030 2217 B2u 813  
11 B1u 1413 -1566 B1u 2979  
12 B1u 1412 1 B1u 1412  
13 B2g 1069        
14 B2g 1069        
15 B2u 3151        
16 B2u 3150        
17 B2u 811        
18 B2u 811        
19 B3g 3137        
20 B3g 3136        
21 B3g 1186        
22 B3g 1186        
23 B3u 937        
24 B3u 936        
The calculated vibrational frequencies were scaled by 0.951

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.