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Compare vibrational frequencies in CCCBDB for CF3CHF2 (pentafluoroethane)

B1B95/6-311G*

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' 3145 3015   13 A'   3002  
2 A' 1469 1408   16 A'   1392  
3 A' 1335 1280   -30 A'   1310  
4 A' 1222 1171   -28 A'   1199  
5 A' 1166 1118   -24 A'   1142  
6 A' 882 845   -23 A'   868  
7 A' 732 701   -26 A'   727  
8 A' 583 559   -19 A'   578  
9 A' 523 502   -21 A'   523  
10 A' 359 344   -20 A'   364  
11 A' 235 225   -25 A'   250  
12 A" 1407 1349   -9 A"   1358  
13 A" 1250 1199   -26 A"   1225  
14 A" 1177 1129   -17 A"   1146  
15 A" 587 563   -29 A"   592  
16 A" 416 399   -21 A"   420  
17 A" 198 190   -18 A"   208  
18 A" 59 57   -18 A"   75  
The calculated vibrational frequencies were scaled by 0.9586

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.