return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

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

BLYP/6-311G**

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 3052 3040           
2 Ag 1506 1500   12 Ag   1488  
3 Ag 1225 1220   -39 Ag   1259  
4 Au 599i 596i   -681 Au   84  
5 B1u 3051 3039           
6 B1u 1435 1429           
7 B2g 1085 1081   180 B3u   901  
8 B2u 3172 3159   2056 B2g   1103  
9 B2u 825 822           
10 B3g 3155 3142   2329 B2u   813  
11 B3g 1201 1197   -1782 B1u   2979  
12 B3u 946 942   -469 B1u   1412  
The calculated vibrational frequencies were scaled by 0.9961

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.