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Compare vibrational frequencies in CCCBDB for CH2NN (diazomethane)

BLYP/6-311G*

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 3103 3095   22 A1   3073  
2 A1 2117 2111   10 A1   2101  
3 A1 1398 1395   -20 A1   1415  
4 A1 1168 1165   -10 A1   1175  
5 B1 551 549   -16 B1   565 B1 and B2 switched
6 B1 318 317   -89 B1   406 B1 and B2 switched
7 B2 3218 3210   60 B2   3150 B1 and B2 switched
8 B2 1092 1089   -21 B2   1110 B1 and B2 switched
9 B2 410 409   -11 B2   420 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9975

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.