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

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-152.732257
Energy at 298.15K 
HF Energy-152.304631
Nuclear repulsion energy63.861922
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
2.26682 0.38288 0.32756

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
H2 0.101 1.522 0.000
C3 1.076 -0.387 0.000
O4 -1.195 -0.054 0.000
H5 2.079 0.006 0.000
H6 0.925 -1.453 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.08051.36061.29542.12522.1124
H21.08052.14342.04022.49243.0869
C31.36062.14342.29501.07751.0764
O41.29542.04022.29503.27462.5402
H52.12522.49241.07753.27461.8598
H62.11243.08691.07642.54021.8598

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 120.864 C1 C3 H6 119.720
H2 C1 C3 122.402 H2 C1 O4 118.063
C3 C1 O4 119.535 H5 C3 H6 119.416
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability