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

PBEPBE/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 3060 3042           
2 Ag 1485 1476   -12 Ag   1488  
3 Ag 1240 1233   -26 Ag   1259  
4 Au 639i 635i   -719 Au   84  
5 B1u 3056 3039           
6 B1u 1389 1381           
7 B2g 1066 1060   159 B3u   901  
8 B2u 3192 3173   2070 B2g   1103  
9 B2u 807 803           
10 B3g 3175 3157   2344 B2u   813  
11 B3g 1179 1172   -1807 B1u   2979  
12 B3u 927 921   -490 B1u   1412  
The calculated vibrational frequencies were scaled by 0.9942

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.