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

using model chemistry: B97D3/STO-3G

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/STO-3G
 hartrees
Energy at 0K-112.283843
Energy at 298.15K 
HF Energy-112.283843
Nuclear repulsion energy25.158723
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/STO-3G
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' 2835 2835 17.30 44.73 0.34 0.50
2 A' 1806 1806 2.98 8.00 0.19 0.32
3 A' 1124 1124 32.23 6.89 0.72 0.84

Unscaled Zero Point Vibrational Energy (zpe) 2882.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2882.6 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/STO-3G
ABC
20.49897 1.35584 1.27173

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.066 0.626 0.000
H2 -0.927 1.213 0.000
O3 0.066 -0.621 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.15411.2465
H21.15412.0858
O31.24652.0858

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 120.609
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.041      
2 H 0.068      
3 O -0.109      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.797 0.555 0.000 0.971
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.862 -0.774 0.000
y -0.774 -10.757 0.000
z 0.000 0.000 -9.583
Traceless
 xyz
x 0.308 -0.774 0.000
y -0.774 -1.035 0.000
z 0.000 0.000 0.727
Polar
3z2-r21.454
x2-y20.895
xy-0.774
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.738 -0.202 0.000
y -0.202 1.481 0.000
z 0.000 0.000 0.507


<r2> (average value of r2) Å2
<r2> 14.113
(<r2>)1/2 3.757