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

QCISD(T)/cc-pVDZ

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 3157 3009           
2 Ag 1559 1486   -2 Ag   1488  
3 Ag 1275 1215   -44 Ag   1259  
4 Au 283i 270i   -354 Au   84  
5 B1u 3149 3002           
6 B1u 1456 1388           
7 B2g 1110 1058   157 B3u   901  
8 B2u 3288 3134   2031 B2g   1103  
9 B2u 833 793           
10 B3g 3273 3120   2307 B2u   813  
11 B3g 1226 1169   -1810 B1u   2979  
12 B3u 986 940   -472 B1u   1412  
The calculated vibrational frequencies were scaled by 0.9531

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.