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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-78.358390
Energy at 298.15K-78.362255
HF Energy-78.162829
Nuclear repulsion energy36.535321
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 MP4/3-21G
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' 3147 3052        
2 A' 3053 2961        
3 A' 2983 2893        
4 A' 1565 1517        
5 A' 1530 1484        
6 A' 1478 1434        
7 A' 1046 1015        
8 A' 1006 975        
9 A' 447 433        
10 A" 3251 3153        
11 A" 3090 2997        
12 A" 1575 1527        
13 A" 1246 1209        
14 A" 849 824        
15 A" 144 140        

Unscaled Zero Point Vibrational Energy (zpe) 13205.6 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 12806.8 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 MP4/3-21G
ABC
3.40142 0.73643 0.68428

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.013 -0.709 0.000
C2 -0.013 0.808 0.000
H3 1.015 -1.116 0.000
H4 -0.523 -1.101 0.892
H5 -0.523 -1.101 -0.892
H6 0.091 1.360 -0.931
H7 0.091 1.360 0.931

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7
C11.51701.10561.09971.09972.27072.2707
C21.51702.18172.16842.16841.08721.0872
H31.10562.18171.77771.77772.80192.8019
H41.09972.16841.77771.78333.12362.5369
H51.09972.16841.77771.78332.53693.1236
H62.27071.08722.80193.12362.53691.8624
H72.27071.08722.80192.53693.12361.8624

picture of Ethyl radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability