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

B3PW91/6-311G**

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 3136 3021           
2 Ag 1554 1497   8 Ag   1488  
3 Ag 1278 1231   -27 Ag   1259  
4 Au 486i 468i   -552 Au   84  
5 B1u 3132 3016           
6 B1u 1464 1410           
7 B2g 1113 1072   170 B3u   901  
8 B2u 3259 3139   2036 B2g   1103  
9 B2u 842 811           
10 B3g 3244 3124   2311 B2u   813  
11 B3g 1228 1183   -1796 B1u   2979  
12 B3u 975 939   -472 B1u   1412  
The calculated vibrational frequencies were scaled by 0.9631

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.