return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HCO (Formyl radical)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-113.540865
Energy at 298.15K 
HF Energy-113.247208
Nuclear repulsion energy26.232786
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 MP2/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 2794 2617 153.74 311.48 0.52 0.68
2 A' 2023 1895 113.68 291.47 0.75 0.86
3 A' 1137 1065 56.32 5.20 0.75 0.85

Unscaled Zero Point Vibrational Energy (zpe) 2977.1 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 2788.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/6-31G**
ABC
23.52779 1.46509 1.37920

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.594 0.000
H2 -0.871 1.211 0.000
O3 0.062 -0.597 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.11841.1918
H21.11842.0350
O31.19182.0350

picture of Formyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 O3 123.474
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability