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

B2PLYP=FULLultrafine/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 3169 3036           
2 Ag 1559 1494   5 Ag   1488  
3 Ag 1283 1230   -29 Ag   1259  
4 Au 381i 365i   -449 Au   84  
5 B1u 3163 3030           
6 B1u 1458 1398           
7 B2g 1116 1070   168 B3u   901  
8 B2u 3302 3164   2061 B2g   1103  
9 B2u 841 806           
10 B3g 3287 3149   2336 B2u   813  
11 B3g 1232 1181   -1798 B1u   2979  
12 B3u 985 944   -468 B1u   1412  
The calculated vibrational frequencies were scaled by 0.9582

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.