return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for CHF2CH2F (Ethane, 1,1,2-trifluoro)

PBEPBE/3-21G

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 3041 3013   8 A   3005  
2 A 3002 2975   -11 A   2986  
3 A 2989 2962   -16 A   2978  
4 A 1518 1504   39 A   1465  
5 A 1423 1410   -23 A   1433  
6 A 1409 1396   23 A   1373  
7 A 1326 1314   -5 A   1319  
8 A 1246 1234   -16 A   1250  
9 A 1124 1114   -41 A   1155  
10 A 1105 1095   -30 A   1125  
11 A 1084 1074   -26 A   1100  
12 A 1050 1041   -35 A   1076  
13 A 896 888   -17 A   905  
14 A 533 528   -49 A   577  
15 A 430 426   -50 A   476  
16 A 393 390   -36 A   426  
17 A 203 201   -46 A   247  
18 A 122 121   4 A   117  
The calculated vibrational frequencies were scaled by 0.9909

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.