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)

MP2/STO-3G

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 3403 2967           
2 Ag 1596 1391   -97 Ag   1488  
3 Ag 1309 1141   -117 Ag   1259  
4 Au 302 263   179 Au   84  
5 B1u 3373 2941           
6 B1u 1512 1318           
7 B2g 1061 925   24 B3u   901  
8 B2u 3557 3101   1998 B2g   1103  
9 B2u 855 746           
10 B3g 3553 3098   2285 B2u   813  
11 B3g 1268 1106   -1873 B1u   2979  
12 B3u 961 838   -574 B1u   1412  
The calculated vibrational frequencies were scaled by 0.8719

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.