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

PBEPBE/6-31+G**

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 3079 3044           
2 Ag 1510 1493   5 Ag   1488  
3 Ag 1241 1227   -32 Ag   1259  
4 Au 623i 616i   -700 Au   84  
5 B1u 3077 3042           
6 B1u 1426 1410           
7 B2g 1081 1069   167 B3u   901  
8 B2u 3203 3167   2064 B2g   1103  
9 B2u 822 813           
10 B3g 3187 3151   2338 B2u   813  
11 B3g 1197 1183   -1796 B1u   2979  
12 B3u 940 929   -483 B1u   1412  
The calculated vibrational frequencies were scaled by 0.9886

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.