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 F2CCCF2 (tetrafluoroallene)

B97D3/6-31+G**

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 1535 1508   -52 A1   1560  
2 A1 706 694   -40 A1   734  
3 A1 377 371   -27 A1   398  
4 B1 145 142   -23 B1   165  
5 B2 2087 2051   -1 B2   2052  
6 B2 998 980   -50 B2   1030  
7 B2 553 544   -37 B2   581  
8 E 1173 1152   -96 E   1248  
9 E 593 583   -30 E   613  
10 E 528 519   -31 E   550  
11 E 70 69   -21 E   90  
The calculated vibrational frequencies were scaled by 0.9828

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.