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

using model chemistry: B97D3/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at B97D3/aug-cc-pVTZ
 hartrees
Energy at 0K-113.833297
Energy at 298.15K 
HF Energy-113.833297
Nuclear repulsion energy26.376849
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 B97D3/aug-cc-pVTZ
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' 2608 2569 91.00 222.79 0.39 0.56
2 A' 1860 1831 80.29 18.96 0.60 0.75
3 A' 1083 1066 35.78 6.66 0.36 0.53

Unscaled Zero Point Vibrational Energy (zpe) 2775.3 cm-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 2732.9 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 B97D3/aug-cc-pVTZ
ABC
23.44147 1.48247 1.39429

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.588 0.000
H2 -0.874 1.218 0.000
O3 0.062 -0.594 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.12861.1821
H21.12862.0395
O31.18212.0395

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 123.904
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.095      
2 H 0.310      
3 O -0.216      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.934 1.235 0.000 1.548
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.543 -1.102 0.000
y -1.102 -11.743 0.000
z 0.000 0.000 -10.984
Traceless
 xyz
x -0.180 -1.102 0.000
y -1.102 -0.480 0.000
z 0.000 0.000 0.659
Polar
3z2-r21.318
x2-y20.200
xy-1.102
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.717 -0.207 0.000
y -0.207 3.263 0.000
z 0.000 0.000 1.986


<r2> (average value of r2) Å2
<r2> 14.334
(<r2>)1/2 3.786