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

Compare vibrational frequencies in CCCBDB for C6H6 (Fulvene)

MP2/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3115 27 A1 3088  
2 A1 3095 44 A1 3051  
3 A1 3032 24 A1 3008  
4 A1 1607 -25 A1 1632  
5 A1 1448 -38 A1 1486  
6 A1 1398 -51 A1 1449  
7 A1 1316 -26 A1 1342  
8 A1 1054 -28 A1 1082  
9 A1 973 -13 A1 986  
10 A1 872 -22 A1 894  
11 A1 639 -2 A1 641  
12 A2 787   A2    
13 A2 711   A2    
14 A2 614 -52 A2 666  
15 A2 421 -73 A2 494  
16 B1 850 -76 B1 926  
17 B1 823 -84 B1 907  
18 B1 675 -94 B1 769  
19 B1 507 -106 B1 613  
20 B1 134   B1    
21 B2 3128   B2    
22 B2 3110 6 B2 3104  
23 B2 3086 11 B2 3075  
24 B2 1515 -35 B2 1550  
25 B2 1293 -21 B2 1314  
26 B2 1207 -25 B2 1232  
27 B2 1056 -21 B2 1077  
28 B2 925 -27 B2 952  
29 B2 767 -28 B2 795  
30 B2 318 -32 B2 350  
The calculated vibrational frequencies were scaled by 0.9406

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.