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All results from a given calculation for CH2CHO (Vinyloxy radical)

using model chemistry: CCSD(T)=FULL/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)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-152.813711
Energy at 298.15K 
HF Energy-152.321725
Nuclear repulsion energy62.897262
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)=FULL/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)=FULL/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.436 0.000
H2 0.295 1.509 0.000
C3 1.067 -0.541 0.000
O4 -1.203 0.119 0.000
H5 2.115 -0.225 0.000
H6 0.816 -1.606 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.11361.44621.24432.21612.1989
H21.11362.19052.04422.51433.1589
C31.44622.19052.36431.09471.0948
O41.24432.04422.36433.33652.6560
H52.21612.51431.09473.33651.8961
H62.19893.15891.09482.65601.8961

picture of Vinyloxy radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C3 H5 120.799 C1 C3 H6 119.203
H2 C1 C3 117.089 H2 C1 O4 120.107
C3 C1 O4 122.804 H5 C3 H6 119.997
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability