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Compare vibrational frequencies in CCCBDB for C6H6 (Trimethylenecycopropane)

MP2=FULL/3-21G*

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1' 3001 1 A1' 3000  
2 A1' 1753 -47 A1' 1800  
3 A1' 1469 47 A1' 1422  
4 A1' 706 -73 A1' 779  
5 A1" 736        
6 A2' 3080        
7 A2' 1083        
8 A2' 501        
9 A2" 868 -17 A2" 885  
10 A2" 182 -30 A2" 212  
11 E' 3081 -14 E' 3095  
12 E' 3000 6 E' 2994  
13 E' 1585 -35 E' 1620  
14 E' 1435 37 E' 1398  
15 E' 1109 1 E' 1108  
16 E' 722 -57 E' 779  
17 E' 219 -16 E' 235  
18 E" 860 -13 E" 873  
19 E" 728        
20 E" 257 -83 E" 340  
The calculated vibrational frequencies were scaled by 0.948

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.