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 CH2Cl2 (Methylene chloride)

MP2=FULL/cc-pCVTZ

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 291 277   -2722 A1   2999  
2 A1 744 708   -759 A1   1467  
3 A1 1486 1414   697 A1   717  
4 A1 3162 3007   2725 A1   282  
5 A2 1197 1139   -14 A2   1153  
6 B1 919 874   -2166 B1   3040  
7 B1 3244 3085   2187 B1   898  
8 B2 800 761   -507 B2   1268  
9 B2 1305 1241   483 B2   758  
The calculated vibrational frequencies were scaled by 0.9511

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.