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

HF/aug-cc-pVTZ

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 3291 2996           
2 Ag 1691 1539   51 Ag   1488  
3 Ag 1363 1241   -17 Ag   1259  
4 Au 356 324   240 Au   84  
5 B1u 3280 2986           
6 B1u 1588 1446           
7 B2g 1201 1094   192 B3u   901  
8 B2u 3410 3104   2001 B2g   1103  
9 B2u 897 816           
10 B3g 3394 3090   2277 B2u   813  
11 B3g 1335 1215   -1764 B1u   2979  
12 B3u 1083 986   -426 B1u   1412  
The calculated vibrational frequencies were scaled by 0.9104

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.