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

B3LYPultrafine/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 3168 3035           
2 Ag 1573 1507   18 Ag   1488  
3 Ag 1278 1224   -34 Ag   1259  
4 Au 436i 417i   -502 Au   84  
5 B1u 3165 3032           
6 B1u 1487 1424           
7 B2g 1118 1071   169 B3u   901  
8 B2u 3287 3149   2046 B2g   1103  
9 B2u 851 815           
10 B3g 3272 3135   2322 B2u   813  
11 B3g 1244 1192   -1787 B1u   2979  
12 B3u 981 940   -472 B1u   1412  
The calculated vibrational frequencies were scaled by 0.958

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.