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

using model chemistry: PBE1PBE/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 PBE1PBE/6-311G*
 hartrees
Energy at 0K-113.752313
Energy at 298.15K 
HF Energy-113.752313
Nuclear repulsion energy26.599727
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 PBE1PBE/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' 2679 2568 100.17 189.41 0.37 0.55
2 A' 1982 1899 93.22 19.00 0.53 0.69
3 A' 1133 1086 41.27 13.37 0.70 0.83

Unscaled Zero Point Vibrational Energy (zpe) 2896.6 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 2776.4 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 PBE1PBE/6-311G*
ABC
23.43250 1.50982 1.41843

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.583 0.000
H2 -0.875 1.208 0.000
O3 0.062 -0.588 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.12621.1710
H21.12622.0255
O31.17102.0255

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 123.685
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.033      
2 H 0.208      
3 O -0.175      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.979 1.292 0.000 1.620
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.231 -1.099 0.000
y -1.099 -11.468 0.000
z 0.000 0.000 -10.782
Traceless
 xyz
x -0.105 -1.099 0.000
y -1.099 -0.462 0.000
z 0.000 0.000 0.567
Polar
3z2-r21.135
x2-y20.238
xy-1.099
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.832 -0.324 0.000
y -0.324 2.588 0.000
z 0.000 0.000 1.203


<r2> (average value of r2) Å2
<r2> 14.054
(<r2>)1/2 3.749