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

CCD/3-21G*

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 3136 3000           
2 Ag 1578 1509   21 Ag   1488  
3 Ag 1256 1201   -58 Ag   1259  
4 Au 209i 200i   -284 Au   84  
5 B1u 3128 2992           
6 B1u 1526 1460           
7 B2g 1123 1075   173 B3u   901  
8 B2u 3251 3110   2007 B2g   1103  
9 B2u 901 862           
10 B3g 3233 3092   2279 B2u   813  
11 B3g 1275 1220   -1759 B1u   2979  
12 B3u 997 954   -458 B1u   1412  
The calculated vibrational frequencies were scaled by 0.9565

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.