return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for C3H3 (Propargyl radical)

DREIDING

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 3033 2839   -484 A1   3322  
2 A1 2947 2759           
3 A1 2264 2119           
4 A1 1996 1868           
5 A1 1175 1100           
6 B1 1371 1283   596 B1   687  
7 B1 1151 1078   588 B1   490  
8 B1 541 506           
9 B2 3048 2853           
10 B2 1394 1305           
11 B2 1265 1184           
12 B2 521 487           
The calculated vibrational frequencies were scaled by 0.936

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.