return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: ROMP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROMP2/3-21G
 hartrees
Energy at 0K-112.813230
Energy at 298.15K 
HF Energy-112.596741
Nuclear repulsion energy25.684020
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 ROMP2/3-21G
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' 2754 2754        
2 A' 1724 1724        
3 A' 1116 1116        

Unscaled Zero Point Vibrational Energy (zpe) 2796.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2796.9 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 ROMP2/3-21G
ABC
25.35478 1.38970 1.31749

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 0.607 0.000
H2 -0.841 1.266 0.000
O3 0.060 -0.614 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.11601.2207
H21.11602.0842
O31.22072.0842

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 126.178
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.260      
2 H 0.219      
3 O -0.479      


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> 14.567
(<r2>)1/2 3.817