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

using model chemistry: QCISD(T)/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(T)/cc-pVTZ
 hartrees
Energy at 0K-154.119568
Energy at 298.15K 
HF Energy-153.519070
Nuclear repulsion energy74.099353
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(T)/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at QCISD(T)/cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.048 -0.586 0.000
C2 0.000 0.518 0.000
O3 -1.305 0.078 0.000
H4 2.056 -0.163 0.000
H5 0.936 -1.214 0.884
H6 0.936 -1.214 -0.884
H7 0.113 1.188 0.869
H8 0.113 1.188 -0.869

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.52242.44561.09261.09101.09102.18532.1853
C21.52241.37772.16552.15852.15851.10311.1031
O32.44561.37773.36982.73392.73392.00012.0001
H41.09262.16553.36981.77301.77302.52042.5204
H51.09102.15852.73391.77301.76892.53913.0858
H61.09102.15852.73391.77301.76893.08582.5391
H72.18531.10312.00012.52042.53913.08581.7385
H82.18531.10312.00012.52043.08582.53911.7385

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 114.885 C1 C2 H7 111.686
C1 C2 H8 111.686 C2 C1 H4 110.735
C2 C1 H5 110.279 C2 C1 H6 110.279
O3 C2 H7 106.933 O3 C2 H8 106.933
H4 C1 H5 108.577 H4 C1 H6 108.577
H5 C1 H6 108.328 H7 C2 H8 103.997
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability