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Compare vibrational frequencies in CCCBDB for CF3CHF2 (pentafluoroethane)

LSDA/6-31G*

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' 3002 2946   -56 A'   3002  
2 A' 1434 1407   15 A'   1392  
3 A' 1328 1303   -7 A'   1310  
4 A' 1219 1196   -3 A'   1199  
5 A' 1166 1145   3 A'   1142  
6 A' 880 863   -5 A'   868  
7 A' 718 705   -22 A'   727  
8 A' 566 555   -23 A'   578  
9 A' 507 497   -26 A'   523  
10 A' 351 344   -20 A'   364  
11 A' 226 222   -28 A'   250  
12 A" 1362 1337   -21 A"   1358  
13 A" 1269 1246   21 A"   1225  
14 A" 1185 1162   16 A"   1146  
15 A" 575 564   -28 A"   592  
16 A" 402 395   -25 A"   420  
17 A" 189 186   -22 A"   208  
18 A" 48 48   -27 A"   75  
The calculated vibrational frequencies were scaled by 0.9813

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.