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

using model chemistry: wB97X-D/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at wB97X-D/6-31G(2df,p)
 hartrees
Energy at 0K-113.818723
Energy at 298.15K 
HF Energy-113.818723
Nuclear repulsion energy26.554796
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 wB97X-D/6-31G(2df,p)
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' 2692 2692 75.08 135.92 0.35 0.52
2 A' 1984 1984 78.35 15.90 0.33 0.50
3 A' 1125 1125 42.14 11.38 0.72 0.84

Unscaled Zero Point Vibrational Energy (zpe) 2900.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2900.6 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 wB97X-D/6-31G(2df,p)
ABC
23.69031 1.50267 1.41304

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.584 0.000
H2 -0.870 1.214 0.000
O3 0.062 -0.590 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.12551.1733
H21.12552.0303
O31.17332.0303

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 124.057
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.076      
2 H 0.159      
3 O -0.083      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.898 1.278 0.000 1.562
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.019 -1.041 0.000
y -1.041 -11.175 0.000
z 0.000 0.000 -10.612
Traceless
 xyz
x -0.126 -1.041 0.000
y -1.041 -0.359 0.000
z 0.000 0.000 0.485
Polar
3z2-r20.969
x2-y20.155
xy-1.041
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.880 -0.327 0.000
y -0.327 2.561 0.000
z 0.000 0.000 1.357


<r2> (average value of r2) Å2
<r2> 13.941
(<r2>)1/2 3.734