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All results from a given calculation for C2H5 (Ethyl radical)

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-78.847568
Energy at 298.15K-78.851451
HF Energy-78.596946
Nuclear repulsion energy36.910974
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CID/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3246 2999 13.55      
2 A' 3155 2915 26.83      
3 A' 3079 2844 25.66      
4 A' 1559 1440 4.04      
5 A' 1543 1425 2.01      
6 A' 1483 1370 0.93      
7 A' 1107 1023 0.11      
8 A' 1040 960 0.24      
9 A' 458 423 53.00      
10 A" 3347 3092 17.42      
11 A" 3196 2952 22.54      
12 A" 1565 1446 4.41      
13 A" 1254 1158 2.30      
14 A" 843 779 1.82      
15 A" 148 137 0.39      

Unscaled Zero Point Vibrational Energy (zpe) 13511.9 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 12481.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CID/6-31G*
ABC
3.45793 0.75523 0.70121

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.013 -0.697 0.000
C2 -0.013 0.796 0.000
H3 1.006 -1.106 0.000
H4 -0.517 -1.094 0.884
H5 -0.517 -1.094 -0.884
H6 0.094 1.349 -0.924
H7 0.094 1.349 0.924

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7
C11.49321.09861.09281.09282.24732.2473
C21.49322.15822.14742.14741.08201.0820
H31.09862.15821.76181.76182.77692.7769
H41.09282.14741.76181.76863.10062.5190
H51.09282.14741.76181.76862.51903.1006
H62.24731.08202.77693.10062.51901.8481
H72.24731.08202.77692.51903.10061.8481

picture of Ethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H6 120.706 C1 C2 H7 120.706
C2 C1 H3 111.853 C2 C1 H4 111.336
C2 C1 H5 111.336 H3 C1 H4 107.019
H3 C1 H5 107.019 H4 C1 H5 108.040
H6 C2 H7 117.308
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability