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Compare vibrational frequencies in CCCBDB for CF3CHF2 (pentafluoroethane)

wB97X-D/LANL2DZ

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A' 3217 3217   215 A'   3002  
2 A' 1421 1421   29 A'   1392  
3 A' 1284 1284   -26 A'   1310  
4 A' 1127 1127   -72 A'   1199  
5 A' 1074 1074   -68 A'   1142  
6 A' 827 827   -41 A'   868  
7 A' 668 668   -59 A'   727  
8 A' 530 530   -48 A'   578  
9 A' 472 472   -51 A'   523  
10 A' 339 339   -25 A'   364  
11 A' 236 236   -14 A'   250  
12 A" 1352 1352   -6 A"   1358  
13 A" 1135 1135   -90 A"   1225  
14 A" 1081 1081   -65 A"   1146  
15 A" 539 539   -53 A"   592  
16 A" 380 380   -40 A"   420  
17 A" 201 201   -7 A"   208  
18 A" 61 61   -14 A"   75  
The calculated vibrational frequencies were scaled by 1

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.