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

Compare vibrational frequencies in CCCBDB for C6H6 (Fulvene)

MP2/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3099 11 A1 3088  
2 A1 3080 29 A1 3051  
3 A1 3018 10 A1 3008  
4 A1 1596 -36 A1 1632  
5 A1 1437 -49 A1 1486  
6 A1 1392 -57 A1 1449  
7 A1 1310 -32 A1 1342  
8 A1 1053 -29 A1 1082  
9 A1 969 -17 A1 986  
10 A1 871 -23 A1 894  
11 A1 635 -6 A1 641  
12 A2 722   A2    
13 A2 691   A2    
14 A2 555 -111 A2 666  
15 A2 370 -124 A2 494  
16 B1 800 -126 B1 926  
17 B1 744 -163 B1 907  
18 B1 659 -110 B1 769  
19 B1 519 -94 B1 613  
20 B1 174   B1    
21 B2 3118   B2    
22 B2 3094 -10 B2 3104  
23 B2 3072 -3 B2 3075  
24 B2 1503 -47 B2 1550  
25 B2 1291 -23 B2 1314  
26 B2 1203 -29 B2 1232  
27 B2 1053 -24 B2 1077  
28 B2 923 -29 B2 952  
29 B2 764 -31 B2 795  
30 B2 319 -31 B2 350  
The calculated vibrational frequencies were scaled by 0.9528

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.