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

B1B95/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 3145 3023           
2 Ag 1542 1482   -6 Ag   1488  
3 Ag 1281 1231   -28 Ag   1259  
4 Au 521i 501i   -585 Au   84  
5 B1u 3139 3017           
6 B1u 1434 1378           
7 B2g 1100 1057   156 B3u   901  
8 B2u 3278 3151   2048 B2g   1103  
9 B2u 829 797           
10 B3g 3263 3136   2323 B2u   813  
11 B3g 1214 1167   -1812 B1u   2979  
12 B3u 964 927   -485 B1u   1412  
The calculated vibrational frequencies were scaled by 0.9612

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.