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

using model chemistry: CCSD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-153.994868
Energy at 298.15K 
HF Energy-153.482074
Nuclear repulsion energy73.376967
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 CCSD(T)/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.060 -0.584 0.000
C2 0.000 0.522 0.000
O3 -1.318 0.070 0.000
H4 2.076 -0.146 0.000
H5 0.950 -1.220 0.896
H6 0.950 -1.220 -0.896
H7 0.103 1.199 0.881
H8 0.103 1.199 -0.881

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.53262.46651.10611.10431.10432.20752.2075
C21.53261.39362.18102.17792.17791.11581.1158
O32.46651.39363.40082.75922.75922.01782.0178
H41.10612.18103.40081.79541.79542.54532.5453
H51.10432.17792.75921.79541.79212.56373.1194
H61.10432.17792.75921.79541.79213.11942.5637
H72.20751.11582.01782.54532.56373.11941.7620
H82.20751.11582.01782.54533.11942.56371.7620

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 114.818 C1 C2 H7 111.970
C1 C2 H8 111.970 C2 C1 H4 110.446
C2 C1 H5 110.310 C2 C1 H6 110.310
O3 C2 H7 106.524 O3 C2 H8 106.524
H4 C1 H5 108.627 H4 C1 H6 108.627
H5 C1 H6 108.464 H7 C2 H8 104.298
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability