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

using model chemistry: B3LYP/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at B3LYP/CEP-121G
 hartrees
Energy at 0K-22.113655
Energy at 298.15K 
HF Energy-22.113655
Nuclear repulsion energy13.826067
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 B3LYP/CEP-121G
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' 2710 2641 88.33 198.28 0.39 0.57
2 A' 1761 1716 75.85 22.36 0.37 0.54
3 A' 1106 1078 38.25 16.52 0.70 0.82

Unscaled Zero Point Vibrational Energy (zpe) 2788.5 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 2717.4 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 B3LYP/CEP-121G
ABC
24.40376 1.39562 1.32013

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.061 0.607 0.000
H2 -0.857 1.258 0.000
O3 0.061 -0.612 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.12521.2188
H21.12522.0829
O31.21882.0829

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 125.352
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.045      
2 H 0.136      
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
  -1.200 1.645 0.000 2.036
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.451 -1.239 0.000
y -1.239 -11.946 0.000
z 0.000 0.000 -10.899
Traceless
 xyz
x -0.028 -1.239 0.000
y -1.239 -0.771 0.000
z 0.000 0.000 0.799
Polar
3z2-r21.598
x2-y20.495
xy-1.239
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.804 -0.293 0.000
y -0.293 2.911 0.000
z 0.000 0.000 1.210


<r2> (average value of r2) Å2
<r2> 13.213
(<r2>)1/2 3.635