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

MP2/6-31G

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 Ag 3194 3056           
2 Ag 1599 1530   42 Ag   1488  
3 Ag 1295 1239   -20 Ag   1259  
4 Au 215i 206i   -290 Au   84  
5 B1u 3186 3049           
6 B1u 1541 1474           
7 B2g 1143 1094   192 B3u   901  
8 B2u 3324 3180   2077 B2g   1103  
9 B2u 895 857           
10 B3g 3306 3163   2350 B2u   813  
11 B3g 1288 1232   -1746 B1u   2979  
12 B3u 1024 980   -432 B1u   1412  
The calculated vibrational frequencies were scaled by 0.9568

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.