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

B3PW91/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 3142 3032           
2 Ag 1541 1487   -2 Ag   1488  
3 Ag 1279 1234   -25 Ag   1259  
4 Au 483i 466i   -550 Au   84  
5 B1u 3137 3027           
6 B1u 1436 1386           
7 B2g 1099 1061   160 B3u   901  
8 B2u 3276 3161   2058 B2g   1103  
9 B2u 833 803           
10 B3g 3260 3146   2333 B2u   813  
11 B3g 1215 1173   -1806 B1u   2979  
12 B3u 965 931   -481 B1u   1412  
The calculated vibrational frequencies were scaled by 0.965

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.