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: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-113.537903
Energy at 298.15K-113.537758
HF Energy-113.246151
Nuclear repulsion energy26.379336
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 CCD/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' 2721 2575 113.32      
2 A' 2038 1929 90.34      
3 A' 1145 1084 48.20      

Unscaled Zero Point Vibrational Energy (zpe) 2951.8 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 2793.9 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 CCD/6-31G*
ABC
23.64687 1.48161 1.39425

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.589 0.000
H2 -0.871 1.219 0.000
O3 0.062 -0.594 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.12591.1823
H21.12592.0389
O31.18232.0389

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 124.068
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability