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Compare vibrational frequencies in CCCBDB for CH3CF3 (Ethane, 1,1,1-trifluoro-)

B3LYP/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 A1 3315 2959   -15 A1   2974  
2 A1 1525 1361   -51 A1   1412  
3 A1 1220 1089   -189 A1   1278  
4 A1 813 726   -102 A1   828  
5 A1 527 470   -136 A1   606  
6 A2 130 116   -109 A2   225  
7 E 3494 3118   76 E   3042  
8 E 1657 1478   28 E   1450  
9 E 1345 1200   -30 E   1230  
10 E 1013 904   -60 E   964  
11 E 475 424   -116 E   540  
12 E 320 285   -80 E   365  
The calculated vibrational frequencies were scaled by 0.8924

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.