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Compare vibrational frequencies in CCCBDB for CF3CHF2 (pentafluoroethane)

B3PW91/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' 3167 2803   -199 A'   3002  
2 A' 1418 1255   -137 A'   1392  
3 A' 1287 1139   -171 A'   1310  
4 A' 1175 1040   -159 A'   1199  
5 A' 1149 1017   -125 A'   1142  
6 A' 810 717   -151 A'   868  
7 A' 663 586   -141 A'   727  
8 A' 528 467   -111 A'   578  
9 A' 456 404   -119 A'   523  
10 A' 305 270   -94 A'   364  
11 A' 195 172   -78 A'   250  
12 A" 1443 1277   -81 A"   1358  
13 A" 1310 1159   -66 A"   1225  
14 A" 1228 1087   -59 A"   1146  
15 A" 519 460   -132 A"   592  
16 A" 356 315   -105 A"   420  
17 A" 156 138   -70 A"   208  
18 A" 24 21   -54 A"   75  
The calculated vibrational frequencies were scaled by 0.885

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.