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Compare vibrational frequencies in CCCBDB for C2H4+ (Ethylene cation)

MP2=FULL/cc-pVQZ

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 Ag 3203 3066           
2 Ag 1592 1524   35 Ag   1488  
3 Ag 1304 1248   -11 Ag   1259  
4 Au 187i 179i   -263 Au   84  
5 B1u 3196 3059           
6 B1u 1502 1437           
7 B2g 1154 1105   204 B3u   901  
8 B2u 3332 3189   2086 B2g   1103  
9 B2u 851 815           
10 B3g 3317 3175   2362 B2u   813  
11 B3g 1255 1202   -1777 B1u   2979  
12 B3u 1016 972   -440 B1u   1412  
The calculated vibrational frequencies were scaled by 0.9571

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.