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 C2H5 (Ethyl radical)

HF/3-21G*

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 A' 3292 2971   -62 A'   3033  
2 A' 3220 2906   64 A'   2842  
3 A' 3153 2846           
4 A' 1660 1498           
5 A' 1596 1441   1 A'   1440  
6 A' 1574 1421   55 A'   1366  
7 A' 1110 1002   -136 A'   1138  
8 A' 1045 944           
9 A' 438 395   -133 A'   528  
10 A" 3396 3066   -46 A"   3112  
11 A" 3252 2935   -52 A"   2987  
12 A" 1665 1503   63 A"   1440  
13 A" 1319 1190   15 A"   1175  
14 A" 895 808           
15 A" 131 118           
The calculated vibrational frequencies were scaled by 0.9026

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.