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

using model chemistry: MP4=FULL/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=FULL/3-21G
 hartrees
Energy at 0K-78.361442
Energy at 298.15K-78.365307
HF Energy-78.162845
Nuclear repulsion energy36.540463
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=FULL/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' 3148 3081        
2 A' 3053 2989        
3 A' 2984 2920        
4 A' 1565 1531        
5 A' 1531 1498        
6 A' 1478 1447        
7 A' 1046 1024        
8 A' 1006 985        
9 A' 447 438        
10 A" 3252 3183        
11 A" 3091 3025        
12 A" 1575 1542        
13 A" 1246 1220        
14 A" 850 832        
15 A" 143 140        

Unscaled Zero Point Vibrational Energy (zpe) 13207.2 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 12927.2 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=FULL/3-21G
ABC
3.40254 0.73665 0.68447

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.013 -0.708 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
C11.51671.10541.09961.09962.27052.2705
C21.51672.18142.16822.16821.08711.0871
H31.10542.18141.77741.77742.80192.8019
H41.09962.16821.77741.78303.12322.5365
H51.09962.16821.77741.78302.53653.1232
H62.27051.08712.80193.12322.53651.8622
H72.27051.08712.80192.53653.12321.8622

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