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

using model chemistry: MP3=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP3=FULL/6-311G**
 hartrees
Energy at 0K-78.971780
Energy at 298.15K-78.975663
HF Energy-78.619545
Nuclear repulsion energy36.865981
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 MP3=FULL/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3206 3206 14.41      
2 A' 3122 3122 24.95      
3 A' 3045 3045 25.31      
4 A' 1514 1514 1.96      
5 A' 1499 1499 3.98      
6 A' 1431 1431 0.91      
7 A' 1089 1089 0.03      
8 A' 1006 1006 0.22      
9 A' 455 455 51.03      
10 A" 3312 3312 15.75      
11 A" 3163 3163 22.31      
12 A" 1514 1514 4.74      
13 A" 1220 1220 1.88      
14 A" 821 821 1.28      
15 A" 153 153 0.26      

Unscaled Zero Point Vibrational Energy (zpe) 13275.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13275.8 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 MP3=FULL/6-311G**
ABC
3.44571 0.75348 0.69937

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.014 -0.698 0.000
C2 -0.014 0.798 0.000
H3 1.009 -1.103 0.000
H4 -0.516 -1.096 0.886
H5 -0.516 -1.096 -0.886
H6 0.094 1.348 -0.926
H7 0.094 1.348 0.926

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7
C11.49601.09971.09361.09362.24902.2490
C21.49602.15842.15052.15051.08291.0829
H31.09972.15841.76371.76372.77582.7758
H41.09362.15051.76371.77193.10352.5198
H51.09362.15051.76371.77192.51983.1035
H62.24901.08292.77583.10352.51981.8527
H72.24901.08292.77582.51983.10351.8527

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 120.557 C1 C2 H7 120.557
C2 C1 H3 111.602 C2 C1 H4 111.337
C2 C1 H5 111.337 H3 C1 H4 107.062
H3 C1 H5 107.062 H4 C1 H5 108.221
H6 C2 H7 117.608
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability