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

using model chemistry: HF/STO-3G

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/STO-3G
 hartrees
Energy at 0K-111.738555
Energy at 298.15K 
HF Energy-111.738555
Nuclear repulsion energy25.170634
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/STO-3G
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' 3513 2869 0.00 50.61 0.26 0.41
2 A' 1374 1122 26.33 5.80 0.63 0.77
3 A' 1257 1026 3.32 4.91 0.47 0.64

Unscaled Zero Point Vibrational Energy (zpe) 3071.7 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 2508.1 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 HF/STO-3G
ABC
25.94134 1.32745 1.26283

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.059 0.625 0.000
H2 -0.829 1.276 0.000
O3 0.059 -0.628 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.10091.2530
H21.10092.1009
O31.25302.1009

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 126.257
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.085      
2 H 0.062      
3 O -0.147      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.433 1.078 0.000 1.161
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.851 -0.452 0.000
y -0.452 -10.574 0.000
z 0.000 0.000 -9.555
Traceless
 xyz
x 0.214 -0.452 0.000
y -0.452 -0.871 0.000
z 0.000 0.000 0.657
Polar
3z2-r21.315
x2-y20.724
xy-0.452
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.584 -0.212 0.000
y -0.212 1.340 0.000
z 0.000 0.000 0.410


<r2> (average value of r2) Å2
<r2> 14.104
(<r2>)1/2 3.756