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 B2Cl4 (Diboron tetrachloride)

LSDA/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 A1 1172 1153   31 A1   1122  
2 A1 396 389   -12 A1   401  
3 A1 174 171   -5 A1   176  
4 B1 16 16           
5 B2 700 688   -40 B2   728  
6 B2 293 288   -1 B2   289  
7 E 875 861   -56 E   917  
8 E 482 474   -38 E   512  
9 E 86 85   -19 E   104  
The calculated vibrational frequencies were scaled by 0.9836

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.