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

B3PW91/6-31+G**

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 3158 3032           
2 Ag 1563 1501   13 Ag   1488  
3 Ag 1281 1230   -29 Ag   1259  
4 Au 474i 455i   -539 Au   84  
5 B1u 3154 3029           
6 B1u 1471 1412           
7 B2g 1118 1073   172 B3u   901  
8 B2u 3284 3153   2050 B2g   1103  
9 B2u 847 813           
10 B3g 3269 3139   2326 B2u   813  
11 B3g 1235 1186   -1793 B1u   2979  
12 B3u 980 940   -471 B1u   1412  
The calculated vibrational frequencies were scaled by 0.9601

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.