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Compare vibrational frequencies in CCCBDB for CH2NN (diazomethane)

MP2=FULL/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 3262 3097   24 A1   3073  
2 A1 2387 2266   165 A1   2101  
3 A1 1451 1378   -37 A1   1415  
4 A1 1177 1117   -58 A1   1175  
5 B1 585 555   -10 B1   565 B1 and B2 switched
6 B1 246 234   -172 B1   406 B1 and B2 switched
7 B2 3390 3218   68 B2   3150 B1 and B2 switched
8 B2 1126 1069   -41 B2   1110 B1 and B2 switched
9 B2 452 429   9 B2   420 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9494

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.