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 CH2NN (diazomethane)

MP2/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 3246 3082   9 A1   3073  
2 A1 2372 2252   151 A1   2101  
3 A1 1437 1365   -50 A1   1415  
4 A1 1164 1105   -70 A1   1175  
5 B1 575 546   -19 B1   565 B1 and B2 switched
6 B1 115 109   -297 B1   406 B1 and B2 switched
7 B2 3389 3218   68 B2   3150 B1 and B2 switched
8 B2 1118 1061   -49 B2   1110 B1 and B2 switched
9 B2 448 425   5 B2   420 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9495

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.