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Compare vibrational frequencies in CCCBDB for H2CNCN (cyanamide, methylene)

wB97X-D/CEP-121G

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 A' 3225 3225   88 A'   3137  
2 A' 3077 3077   869 A'   2208  
3 A' 2228 2228   607 A'   1621  
4 A' 1683 1683   227 A'   1456  
5 A' 1525 1525           
6 A' 1227 1227   12 A'   1215  
7 A' 903 903           
8 A' 594 594           
9 A' 245 245           
10 A" 1142 1142   52 A"   1090  
11 A" 780 780           
12 A" 359 359           
The calculated vibrational frequencies were scaled by 1

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.