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 CHBrCHBr (Ethene, 1,2-dibromo-, (Z)-)

B3PW91/6-31G

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 3290 3150   91 A1   3060  
2 A1 1679 1608   24 A1   1584  
3 A1 1200 1149           
4 A1 568 544           
5 A1 111 107           
6 A2 963 923           
7 A2 391 375           
8 B1 741 709   -2369 B1   3079  
9 B2 3264 3126           
10 B2 1305 1250           
11 B2 741 709           
12 B2 463 443           
The calculated vibrational frequencies were scaled by 0.9577

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.