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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-13.971600
Energy at 298.15K-13.975491
HF Energy-13.809996
Nuclear repulsion energy22.215801
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/CEP-121G
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' 3103 3028 23.89      
2 A' 3030 2957 42.04      
3 A' 2938 2868 37.58      
4 A' 1507 1471 5.17      
5 A' 1497 1461 3.14      
6 A' 1457 1422 2.00      
7 A' 1054 1028 0.01      
8 A' 1013 988 0.20      
9 A' 472 461 73.63      
10 A" 3230 3153 32.26      
11 A" 3074 3001 36.03      
12 A" 1532 1495 5.82      
13 A" 1229 1200 1.53      
14 A" 823 803 2.18      
15 A" 147 143 0.27      

Unscaled Zero Point Vibrational Energy (zpe) 13052.6 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 12739.4 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/CEP-121G
ABC
3.38337 0.72566 0.67442

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.012 -0.714 0.000
C2 -0.012 0.815 0.000
H3 1.018 -1.127 0.000
H4 -0.523 -1.109 0.894
H5 -0.523 -1.109 -0.894
H6 0.084 1.370 -0.935
H7 0.084 1.370 0.935

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7
C11.52901.10881.10271.10272.28682.2868
C21.52902.19752.18202.18201.09221.0922
H31.10882.19751.78101.78102.82522.8252
H41.10272.18201.78101.78743.14022.5529
H51.10272.18201.78101.78742.55293.1402
H62.28681.09222.82523.14022.55291.8709
H72.28681.09222.82522.55293.14021.8709

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 120.570 C1 C2 H7 120.570
C2 C1 H3 111.843 C2 C1 H4 110.980
C2 C1 H5 110.980 H3 C1 H4 107.287
H3 C1 H5 107.287 H4 C1 H5 108.279
H6 C2 H7 117.859
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability