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

MP2/3-21G

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 3186 3041           
2 Ag 1595 1523   35 Ag   1488  
3 Ag 1261 1204   -55 Ag   1259  
4 Au 265i 253i   -338 Au   84  
5 B1u 3179 3034           
6 B1u 1549 1479           
7 B2g 1143 1091   189 B3u   901  
8 B2u 3309 3158   2055 B2g   1103  
9 B2u 913 872           
10 B3g 3290 3140   2327 B2u   813  
11 B3g 1292 1234   -1745 B1u   2979  
12 B3u 1017 971   -441 B1u   1412  
The calculated vibrational frequencies were scaled by 0.9545

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.