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Compare vibrational frequencies in CCCBDB for C2ClF3 (Ethene, chlorotrifluoro-)

PBEPBE/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' 1749 1598   -203 A'   1801  
2 A' 1408 1287   -48 A'   1334  
3 A' 1318 1204   -12 A'   1216  
4 A' 1024 936   -124 A'   1060  
5 A' 665 608   -83 A'   691  
6 A' 462 422   -94 A'   516  
7 A' 421 385   -77 A'   462  
8 A' 300 274   -64 A'   338  
9 A' 154 141   -47 A'   188  
10 A" 411 376   -163 A"   539  
11 A" 292 267   -101 A"   368  
12 A" 143 131   -43 A"   174  
The calculated vibrational frequencies were scaled by 0.9136

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.