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All results from a given calculation for HCO (Formyl radical)

using model chemistry: ROMP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROMP2/6-31G
 hartrees
Energy at 0K-113.397307
Energy at 298.15K 
HF Energy-113.178819
Nuclear repulsion energy25.611321
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 ROMP2/6-31G
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' 2837 2837        
2 A' 1736 1736        
3 A' 1120 1120        

Unscaled Zero Point Vibrational Energy (zpe) 2846.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2846.0 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 ROMP2/6-31G
ABC
24.88305 1.38356 1.31068

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.061 0.610 0.000
H2 -0.847 1.258 0.000
O3 0.061 -0.615 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.11541.2252
H21.11542.0815
O31.22522.0815

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 125.507
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.272      
2 H 0.189      
3 O -0.461      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 14.662
(<r2>)1/2 3.829