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

using model chemistry: QCISD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-154.100136
Energy at 298.15K 
HF Energy-153.519247
Nuclear repulsion energy74.200365
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/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at QCISD/cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.047 -0.583 0.000
C2 0.000 0.518 0.000
O3 -1.304 0.075 0.000
H4 2.053 -0.159 0.000
H5 0.937 -1.211 0.883
H6 0.937 -1.211 -0.883
H7 0.111 1.185 0.869
H8 0.111 1.185 -0.869

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.51962.44151.09121.08951.08952.18082.1808
C21.51961.37722.16152.15612.15611.10061.1006
O32.44151.37723.36472.73052.73051.99721.9972
H41.09122.16153.36471.76981.76982.51592.5159
H51.08952.15612.73051.76981.76642.53453.0809
H61.08952.15612.73051.76981.76643.08092.5345
H72.18081.10061.99722.51592.53453.08091.7370
H82.18081.10061.99722.51593.08092.53451.7370

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 114.790 C1 C2 H7 111.677
C1 C2 H8 111.677 C2 C1 H4 110.699
C2 C1 H5 110.369 C2 C1 H6 110.369
O3 C2 H7 106.896 O3 C2 H8 106.896
H4 C1 H5 108.507 H4 C1 H6 108.507
H5 C1 H6 108.320 H7 C2 H8 104.213
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability