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

using model chemistry: HF/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at HF/LANL2DZ
 hartrees
Energy at 0K-113.207956
Energy at 298.15K 
HF Energy-113.207956
Nuclear repulsion energy26.274633
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 HF/LANL2DZ
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' 3108 2797 32.60 82.60 0.28 0.44
2 A' 1827 1644 92.58 205.76 0.38 0.56
3 A' 1231 1108 35.51 40.34 0.70 0.83

Unscaled Zero Point Vibrational Energy (zpe) 3083.4 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 2774.8 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 HF/LANL2DZ
ABC
28.79785 1.44414 1.37518

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.590 0.000
H2 -0.793 1.277 0.000
O3 0.057 -0.602 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.09251.1917
H21.09252.0618
O31.19172.0618

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 128.971
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.092      
2 H 0.185      
3 O -0.278      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.064 2.391 0.000 2.617
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.385 -1.105 0.000
y -1.105 -11.787 0.000
z 0.000 0.000 -10.919
Traceless
 xyz
x -0.032 -1.105 0.000
y -1.105 -0.635 0.000
z 0.000 0.000 0.667
Polar
3z2-r21.334
x2-y20.402
xy-1.105
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.423 -0.244 0.000
y -0.244 2.690 0.000
z 0.000 0.000 0.992


<r2> (average value of r2) Å2
<r2> 14.386
(<r2>)1/2 3.793