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Compare vibrational frequencies in CCCBDB for C2H5 (Ethyl radical)

M06-2X/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' 3173 3041   8 A'   3033  
2 A' 3062 2935   93 A'   2842  
3 A' 2987 2863           
4 A' 1548 1484           
5 A' 1510 1447   7 A'   1440  
6 A' 1462 1401   35 A'   1366  
7 A' 1055 1011   -127 A'   1138  
8 A' 1022 979           
9 A' 427 409   -119 A'   528  
10 A" 3279 3144   32 A"   3112  
11 A" 3103 2975   -12 A"   2987  
12 A" 1552 1488   48 A"   1440  
13 A" 1230 1179   4 A"   1175  
14 A" 839 804           
15 A" 107 103           
The calculated vibrational frequencies were scaled by 0.9587

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.