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

PBEPBE/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 3095 3051           
2 Ag 1521 1500   11 Ag   1488  
3 Ag 1248 1230   -29 Ag   1259  
4 Au 590i 581i   -666 Au   84  
5 B1u 3093 3049           
6 B1u 1439 1418           
7 B2g 1080 1065   163 B3u   901  
8 B2u 3215 3169   2066 B2g   1103  
9 B2u 826 814           
10 B3g 3199 3154   2341 B2u   813  
11 B3g 1205 1188   -1790 B1u   2979  
12 B3u 940 926   -485 B1u   1412  
The calculated vibrational frequencies were scaled by 0.9857

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.