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

MP2/aug-cc-pVTZ

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 3188 3038           
2 Ag 1582 1507   19 Ag   1488  
3 Ag 1294 1233   -26 Ag   1259  
4 Au 256i 244i   -328 Au   84  
5 B1u 3180 3030           
6 B1u 1492 1422           
7 B2g 1134 1080   179 B3u   901  
8 B2u 3316 3160   2057 B2g   1103  
9 B2u 843 804           
10 B3g 3300 3144   2331 B2u   813  
11 B3g 1251 1192   -1787 B1u   2979  
12 B3u 1005 957   -454 B1u   1412  
The calculated vibrational frequencies were scaled by 0.9529

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.