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

B1B95/6-31G*

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 3179 3018           
2 Ag 1575 1495   7 Ag   1488  
3 Ag 1289 1224   -35 Ag   1259  
4 Au 471i 447i   -531 Au   84  
5 B1u 3175 3014           
6 B1u 1481 1406           
7 B2g 1117 1060   159 B3u   901  
8 B2u 3302 3134   2031 B2g   1103  
9 B2u 848 805           
10 B3g 3287 3121   2308 B2u   813  
11 B3g 1241 1178   -1800 B1u   2979  
12 B3u 981 931   -481 B1u   1412  
The calculated vibrational frequencies were scaled by 0.9493

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.