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)

HF/Def2TZVPP

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 3292 2984           
2 Ag 1691 1533   45 Ag   1488  
3 Ag 1364 1236   -23 Ag   1259  
4 Au 386 350   266 Au   84  
5 B1u 3282 2975           
6 B1u 1589 1440           
7 B2g 1205 1092   191 B3u   901  
8 B2u 3413 3093   1990 B2g   1103  
9 B2u 899 815           
10 B3g 3397 3079   2266 B2u   813  
11 B3g 1336 1211   -1768 B1u   2979  
12 B3u 1084 983   -429 B1u   1412  
The calculated vibrational frequencies were scaled by 0.9064

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.