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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**
 hartrees
Energy at 0K-78.890373
Energy at 298.15K-78.894283
HF Energy-78.607450
Nuclear repulsion energy37.045276
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=FULL/6-31+G**
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' 3265 3066 14.38      
2 A' 3173 2980 19.74      
3 A' 3085 2897 23.28      
4 A' 1544 1450 1.12      
5 A' 1524 1431 5.70      
6 A' 1455 1367 1.17      
7 A' 1104 1037 0.01      
8 A' 1018 956 0.56      
9 A' 478 449 71.00      
10 A" 3379 3174 11.97      
11 A" 3221 3025 19.15      
12 A" 1538 1445 5.77      
13 A" 1241 1165 1.55      
14 A" 836 785 1.59      
15 A" 155 146 0.30      

Unscaled Zero Point Vibrational Energy (zpe) 13507.6 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 12686.3 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=FULL/6-31+G**
ABC
3.48275 0.76070 0.70609

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.013 -0.695 0.000
C2 -0.013 0.794 0.000
H3 1.004 -1.100 0.000
H4 -0.513 -1.091 0.882
H5 -0.513 -1.091 -0.882
H6 0.091 1.343 -0.921
H7 0.091 1.343 0.921

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7
C11.48841.09471.08851.08852.23872.2387
C21.48842.14932.14022.14021.07761.0776
H31.09472.14931.75471.75472.76562.7656
H41.08852.14021.75471.76353.08902.5086
H51.08852.14021.75471.76352.50863.0890
H62.23871.07762.76563.08902.50861.8421
H72.23871.07762.76562.50863.08901.8421

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 120.655 C1 C2 H7 120.655
C2 C1 H3 111.717 C2 C1 H4 111.367
C2 C1 H5 111.367 H3 C1 H4 106.975
H3 C1 H5 106.975 H4 C1 H5 108.209
H6 C2 H7 117.467
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability