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All results from a given calculation for CH3CH2O (Ethoxy radical)

using model chemistry: ROMP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROMP2/6-31G(2df,p)
 hartrees
Energy at 0K-153.979759
Energy at 298.15K 
HF Energy-153.471791
Nuclear repulsion energy74.204662
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 ROMP2/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at ROMP2/6-31G(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.047 -0.581 0.000
C2 0.000 0.522 0.000
O3 -1.302 0.071 0.000
H4 2.055 -0.164 0.000
H5 0.933 -1.209 0.883
H6 0.933 -1.209 -0.883
H7 0.106 1.184 0.872
H8 0.106 1.184 -0.872

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.52102.43731.09131.08991.08992.18222.1822
C21.52101.37772.16652.15612.15611.09991.0999
O32.43731.37773.36492.72242.72241.99551.9955
H41.09132.16653.36491.77011.77012.52512.5251
H51.08992.15612.72241.77011.76672.53243.0813
H61.08992.15612.72241.77011.76673.08132.5324
H72.18221.09991.99552.52512.53243.08131.7439
H82.18221.09991.99552.52513.08132.53241.7439

picture of Ethoxy radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 114.362 C1 C2 H7 111.734
C1 C2 H8 111.734 C2 C1 H4 110.997
C2 C1 H5 110.250 C2 C1 H6 110.250
O3 C2 H7 106.759 O3 C2 H8 106.759
H4 C1 H5 108.492 H4 C1 H6 108.492
H5 C1 H6 108.286 H7 C2 H8 104.883
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability