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

using model chemistry: TPSSh/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 TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-113.862679
Energy at 298.15K 
HF Energy-113.862679
Nuclear repulsion energy26.409494
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 TPSSh/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' 2628 2536 89.97 142.57 0.35 0.51
2 A' 1923 1855 73.54 15.49 0.35 0.52
3 A' 1122 1082 38.24 12.03 0.73 0.84

Unscaled Zero Point Vibrational Energy (zpe) 2835.9 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 2736.7 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 TPSSh/6-31G(2df,p)
ABC
23.53256 1.48580 1.39756

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.587 0.000
H2 -0.873 1.220 0.000
O3 0.062 -0.593 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.12901.1802
H21.12902.0396
O31.18022.0396

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 124.059
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.064      
2 H 0.155      
3 O -0.091      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.857 1.192 0.000 1.468
CHELPG        
AIM        
ESP        


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 1.904 -0.349 0.000
y -0.349 2.588 0.000
z 0.000 0.000 1.357


<r2> (average value of r2) Å2
<r2> 14.033
(<r2>)1/2 3.746