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

Compare vibrational frequencies in CCCBDB for CBr2F2 (Methane, dibromodifluoro-)

mPW1PW91/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3612 2522 A1 1090  
2 A1 598 -25 A1 623  
3 A' 2841 2701 A1 140  
4 A1 163 -5 A1 168  
5 A' 1554 1273 A2 281  
6 B1 1181 28 B1 1153  
7 A' 1233 864 B1 369  
8 B2 777 -54 B2 831  
9 A' 539 304 B2 235  
10 A" 1006        
11 A" 624        
12 A" 199        
The calculated vibrational frequencies were scaled by 0.9515

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.