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Compare vibrational frequencies in CCCBDB for CF3CHF2 (pentafluoroethane)

HSEh1PBE/STO-3G

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' 3203 2829   -173 A'   3002  
2 A' 1434 1267   -125 A'   1392  
3 A' 1306 1153   -157 A'   1310  
4 A' 1192 1053   -146 A'   1199  
5 A' 1168 1031   -111 A'   1142  
6 A' 825 728   -140 A'   868  
7 A' 669 591   -136 A'   727  
8 A' 532 470   -108 A'   578  
9 A' 459 406   -117 A'   523  
10 A' 309 273   -91 A'   364  
11 A' 195 172   -78 A'   250  
12 A" 1455 1285   -73 A"   1358  
13 A" 1330 1174   -51 A"   1225  
14 A" 1245 1099   -47 A"   1146  
15 A" 526 464   -128 A"   592  
16 A" 360 318   -102 A"   420  
17 A" 156 138   -70 A"   208  
18 A" 18 16   -59 A"   75  
The calculated vibrational frequencies were scaled by 0.8831

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.