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Compare vibrational frequencies in CCCBDB for CH3CHFCH3 (2-Fluoropropane)

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' 3195 3195   199 A'   2996  
2 A' 3183 3183   194 A'   2989  
3 A' 3132 3132   178 A'   2954  
4 A' 3080 3080   148 A'   2932  
5 A' 1547 1547   74 A'   1473  
6 A' 1523 1523   58 A'   1465  
7 A' 1464 1464   62 A'   1402  
8 A' 1376 1376   38 A'   1338  
9 A' 1232 1232   49 A'   1183  
10 A' 1163 1163   14 A'   1149  
11 A' 945 945   27 A'   918  
12 A' 811 811   -6 A'   817  
13 A' 476 476   -4 A'   480  
14 A' 354 354   -3 A'   357  
15 A' 238 238   -24 A'   262  
16 A" 3188 3188   192 A"   2996  
17 A" 3176 3176   187 A"   2989  
18 A" 3078 3078   146 A"   2932  
19 A" 1526 1526   78 A"   1448  
20 A" 1513 1513   63 A"   1450  
21 A" 1453 1453   68 A"   1385  
22 A" 1408 1408   63 A"   1345  
23 A" 1201 1201   97 A"   1104  
24 A" 980 980   39 A"   941  
25 A" 963 963   35 A"   928  
26 A" 395 395   -20 A"   415  
27 A" 181 181   -62 A"   243  
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.