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

PBEPBE/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 3055 3055           
2 Ag 1499 1499   11 Ag   1488  
3 Ag 1238 1238   -20 Ag   1259  
4 Au 650i 650i   -734 Au   84  
5 B1u 3054 3054           
6 B1u 1423 1423           
7 B2g 1084 1084   183 B3u   901  
8 B2u 3176 3176   2073 B2g   1103  
9 B2u 814 814           
10 B3g 3159 3159   2346 B2u   813  
11 B3g 1195 1195   -1784 B1u   2979  
12 B3u 937 937   -474 B1u   1412  
The calculated vibrational frequencies were scaled by 1

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.