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)-)

CCSD/cc-pVTZ

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 3256 3064   5 A1   3060  
2 A1 1662 1564   -20 A1   1584  
3 A1 1200 1129           
4 A1 604 569           
5 A1 110 104           
6 A2 934 879           
7 A2 385 363           
8 B1 708 667   -2412 B1   3079  
9 B2 3232 3042           
10 B2 1316 1239           
11 B2 783 736           
12 B2 482 454           
The calculated vibrational frequencies were scaled by 0.9412

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.