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Compare vibrational frequencies in CCCBDB for C3H3 (Propargyl radical)

PBEPBE/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 A1 3394 3359   36 A1   3322  
2 A1 3075 3043           
3 A1 1979 1958           
4 A1 1417 1402           
5 A1 1085 1074           
6 B1 646 639   -48 B1   687  
7 B1 399 395   -95 B1   490  
8 B1 297 294           
9 B2 3162 3129           
10 B2 1003 993           
11 B2 545 539           
12 B2 329 326           
The calculated vibrational frequencies were scaled by 0.9896

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.