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: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-78.914805
Energy at 298.15K-78.918676
HF Energy-78.609138
Nuclear repulsion energy36.989999
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 MP2/6-31G(2df,p)
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' 3243 3063 9.38      
2 A' 3156 2981 14.69      
3 A' 3070 2900 15.41      
4 A' 1518 1433 3.74      
5 A' 1501 1418 1.88      
6 A' 1428 1349 1.22      
7 A' 1093 1033 0.06      
8 A' 999 943 0.41      
9 A' 452 427 47.91      
10 A" 3357 3170 7.09      
11 A" 3202 3025 11.98      
12 A" 1522 1438 4.13      
13 A" 1219 1151 2.40      
14 A" 820 774 2.07      
15 A" 152 143 0.19      

Unscaled Zero Point Vibrational Energy (zpe) 13365.8 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 12624.0 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 MP2/6-31G(2df,p)
ABC
3.47222 0.75880 0.70422

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.014 -0.694 0.000
C2 -0.014 0.795 0.000
H3 1.005 -1.101 0.000
H4 -0.513 -1.096 0.883
H5 -0.513 -1.096 -0.883
H6 0.095 1.344 -0.923
H7 0.095 1.344 0.923

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7
C11.48951.09731.09091.09092.24062.2406
C21.48952.15272.14582.14581.07941.0794
H31.09732.15271.75621.75622.76792.7679
H41.09092.14581.75621.76633.09602.5151
H51.09092.14581.75621.76632.51513.0960
H62.24061.07942.76793.09602.51511.8454
H72.24061.07942.76792.51513.09601.8454

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 120.597 C1 C2 H7 120.597
C2 C1 H3 111.756 C2 C1 H4 111.588
C2 C1 H5 111.588 H3 C1 H4 106.762
H3 C1 H5 106.762 H4 C1 H5 108.116
H6 C2 H7 117.485
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability