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

Compare vibrational frequencies in CCCBDB for CH3CHF2 (Ethane, 1,1-difluoro-)

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3116 101 A' 3015  
2 A' 2952 -23 A' 2975  
3 A' 2742 -222 A' 2964  
4 A' 1454 -3 A' 1457  
5 A' 1330 -83 A' 1413  
6 A' 1275 -82 A' 1357  
7 A' 1071 -100 A' 1171  
8 A' 1013 -127 A' 1140  
9 A' 798 -70 A' 868  
10 A' 490 -79 A' 569  
11 A' 388 -80 A' 468  
12 A" 3111   A"    
13 A" 1455   A"    
14 A" 1292 -70 A" 1362  
15 A" 1112 -23 A" 1135  
16 A" 898 -44 A" 942  
17 A" 310   A"    
18 A" 140   A"    
The calculated vibrational frequencies were scaled by 0.8955

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.