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

using model chemistry: QCISD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-78.938260
Energy at 298.15K-78.942133
HF Energy-78.619383
Nuclear repulsion energy36.788531
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 QCISD/6-311G**
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' 3165 3019 15.08      
2 A' 3081 2940 27.39      
3 A' 3003 2865 28.02      
4 A' 1506 1437 2.41      
5 A' 1492 1424 2.96      
6 A' 1425 1360 0.61      
7 A' 1077 1028 0.03      
8 A' 1002 956 0.25      
9 A' 455 434 49.36      
10 A" 3267 3117 18.10      
11 A" 3124 2981 24.75      
12 A" 1509 1439 4.26      
13 A" 1214 1159 1.74      
14 A" 816 779 1.05      
15 A" 151 144 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 13143.5 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 12540.2 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 QCISD/6-311G**
ABC
3.42947 0.75069 0.69665

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.014 -0.699 0.000
C2 -0.014 0.799 0.000
H3 1.011 -1.106 0.000
H4 -0.517 -1.098 0.888
H5 -0.517 -1.098 -0.888
H6 0.093 1.351 -0.929
H7 0.093 1.351 0.929

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7
C11.49851.10261.09611.09612.25372.2537
C21.49852.16342.15462.15461.08571.0857
H31.10262.16341.76761.76762.78312.7831
H41.09612.15461.76761.77643.11022.5246
H51.09612.15461.76761.77642.52463.1102
H62.25371.08572.78313.11022.52461.8575
H72.25371.08572.78312.52463.11021.8575

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 111.646 C2 C1 H4 111.342
C2 C1 H5 111.342 H3 C1 H4 107.014
H3 C1 H5 107.014 H4 C1 H5 108.258
H6 C2 H7 117.619
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability