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Compare vibrational frequencies in CCCBDB for H2CCNH (Ethenimine)

CCD/6-31G

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' 3440 3301           
2 A' 3171 3043           
3 A' 2110 2025   -19 A'   2044 CCN str
4 A' 1504 1443           
5 A' 1143 1097   -27 A'   1124  
6 A' 1053 1011   10 A'   1000 NH deform.
7 A' 826 793   100 A'   693 CH2 wag
8 A' 384 369   -98 A'   466 CCN bend
9 A" 3259 3127           
10 A" 1067 1024   41 A"   983 CH2 rock
11 A" 968 929   57 A"   872 torsion
12 A" 368 354   -56 A"   409 CCN bend
The calculated vibrational frequencies were scaled by 0.9595

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.