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

using model chemistry: HF/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-113.293869
Energy at 298.15K 
HF Energy-113.293869
Nuclear repulsion energy27.070851
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/6-311+G(3df,2p)
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' 2860 2599 87.34 169.25 0.37 0.54
2 A' 2124 1930 186.97 17.79 0.31 0.47
3 A' 1221 1109 46.50 5.72 0.71 0.83

Unscaled Zero Point Vibrational Energy (zpe) 3102.4 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 2818.9 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/6-311+G(3df,2p)
ABC
26.53385 1.54979 1.46426

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.059 0.569 0.000
H2 -0.827 1.233 0.000
O3 0.059 -0.581 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.10711.1491
H21.10712.0179
O31.14912.0179

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 126.856
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.336      
2 H 0.159      
3 O -0.495      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.936 1.844 0.000 2.068
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.401 -1.120 0.000
y -1.120 -11.440 0.000
z 0.000 0.000 -10.859
Traceless
 xyz
x -0.251 -1.120 0.000
y -1.120 -0.311 0.000
z 0.000 0.000 0.562
Polar
3z2-r21.123
x2-y20.040
xy-1.120
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.226 -0.106 0.000
y -0.106 2.881 0.000
z 0.000 0.000 1.699


<r2> (average value of r2) Å2
<r2> 13.903
(<r2>)1/2 3.729