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

using model chemistry: B3PW91/6-31G(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 B3PW91/6-31G(2df,p)
 hartrees
Energy at 0K-113.813052
Energy at 298.15K 
HF Energy-113.813052
Nuclear repulsion energy26.512054
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 B3PW91/6-31G(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' 2665 2562 81.83 137.78 0.35 0.51
2 A' 1962 1886 76.05 15.19 0.35 0.51
3 A' 1116 1073 38.47 11.81 0.73 0.84

Unscaled Zero Point Vibrational Energy (zpe) 2871.1 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 2760.3 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 B3PW91/6-31G(2df,p)
ABC
23.71384 1.49714 1.40823

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G(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 1.219 0.000
O3 0.062 -0.591 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.12771.1750
H21.12772.0356
O31.17502.0356

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 124.237
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.077      
2 H 0.158      
3 O -0.080      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.864 1.224 0.000 1.498
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.042 -1.002 0.000
y -1.002 -11.190 0.000
z 0.000 0.000 -10.611
Traceless
 xyz
x -0.141 -1.002 0.000
y -1.002 -0.364 0.000
z 0.000 0.000 0.505
Polar
3z2-r21.010
x2-y20.149
xy-1.002
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.892 -0.347 0.000
y -0.347 2.561 0.000
z 0.000 0.000 1.354


<r2> (average value of r2) Å2
<r2> 13.974
(<r2>)1/2 3.738