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

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G*
 hartrees
Energy at 0K-78.902470
Energy at 298.15K-78.906336
HF Energy-78.611465
Nuclear repulsion energy36.948699
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/6-311G*
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' 3213 3043 14.47      
2 A' 3128 2962 22.04      
3 A' 3042 2881 22.68      
4 A' 1530 1449 5.15      
5 A' 1514 1434 3.56      
6 A' 1447 1371 4.21      
7 A' 1098 1040 0.03      
8 A' 1013 960 0.42      
9 A' 456 431 64.63      
10 A" 3324 3148 14.29      
11 A" 3174 3006 19.45      
12 A" 1536 1455 7.33      
13 A" 1232 1167 2.34      
14 A" 831 787 2.77      
15 A" 142 134 0.26      

Unscaled Zero Point Vibrational Energy (zpe) 13339.4 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 12633.8 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 MP2=FULL/6-311G*
ABC
3.46445 0.75726 0.70277

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.013 -0.695 0.000
C2 -0.013 0.795 0.000
H3 1.007 -1.103 0.000
H4 -0.514 -1.096 0.884
H5 -0.514 -1.096 -0.884
H6 0.089 1.348 -0.924
H7 0.089 1.348 0.924

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7
C11.49071.09861.09201.09202.24472.2447
C21.49072.15522.14652.14651.08131.0813
H31.09862.15521.75911.75912.77572.7757
H41.09202.14651.75911.76833.09872.5169
H51.09202.14651.75911.76832.51693.0987
H62.24471.08132.77573.09872.51691.8477
H72.24471.08132.77572.51693.09871.8477

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 120.734 C1 C2 H7 120.734
C2 C1 H3 111.790 C2 C1 H4 111.497
C2 C1 H5 111.497 H3 C1 H4 106.837
H3 C1 H5 106.837 H4 C1 H5 108.124
H6 C2 H7 117.383
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability