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

using model chemistry: PBEPBE/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at PBEPBE/6-311G*
 hartrees
Energy at 0K-113.756281
Energy at 298.15K 
HF Energy-113.756281
Nuclear repulsion energy26.299715
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 PBEPBE/6-311G*
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' 2539 2512 115.32 198.71 0.37 0.54
2 A' 1878 1859 77.54 17.68 0.61 0.76
3 A' 1092 1081 34.73 14.92 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 2754.7 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 2726.1 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 PBEPBE/6-311G*
ABC
22.35772 1.47977 1.38791

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.591 0.000
H2 -0.894 1.208 0.000
O3 0.064 -0.594 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.13961.1848
H21.13962.0409
O31.18482.0409

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 122.803
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.052      
2 H 0.193      
3 O -0.141      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.950 1.100 0.000 1.454
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.320 -1.063 0.000
y -1.063 -11.608 0.000
z 0.000 0.000 -10.858
Traceless
 xyz
x -0.087 -1.063 0.000
y -1.063 -0.519 0.000
z 0.000 0.000 0.606
Polar
3z2-r21.211
x2-y20.288
xy-1.063
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.938 -0.395 0.000
y -0.395 2.652 0.000
z 0.000 0.000 1.230


<r2> (average value of r2) Å2
<r2> 14.267
(<r2>)1/2 3.777