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

B3LYP/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 3128 3030           
2 Ag 1556 1507   19 Ag   1488  
3 Ag 1270 1230   -28 Ag   1259  
4 Au 498i 483i   -567 Au   84  
5 B1u 3125 3028           
6 B1u 1477 1431           
7 B2g 1124 1089   188 B3u   901  
8 B2u 3247 3146   2043 B2g   1103  
9 B2u 843 817           
10 B3g 3231 3130   2317 B2u   813  
11 B3g 1238 1199   -1779 B1u   2979  
12 B3u 982 951   -461 B1u   1412  
The calculated vibrational frequencies were scaled by 0.9688

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.