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

using model chemistry: PBEPBE/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at PBEPBE/Def2TZVPP
 hartrees
Energy at 0K-113.775762
Energy at 298.15K 
HF Energy-113.775762
Nuclear repulsion energy26.347087
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 PBEPBE/Def2TZVPP
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' 2562 2531 92.84 200.06 0.37 0.54
2 A' 1871 1849 80.23 17.81 0.55 0.71
3 A' 1070 1057 30.91 11.80 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 2751.4 cm-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 2718.1 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 PBEPBE/Def2TZVPP
ABC
23.26170 1.47957 1.39109

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.588 0.000
H2 -0.878 1.223 0.000
O3 0.063 -0.594 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.13531.1824
H21.13532.0468
O31.18242.0468

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 124.021
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.002      
2 H 0.100      
3 O -0.102      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.932 1.141 0.000 1.474
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.580 -1.079 0.000
y -1.079 -11.727 0.000
z 0.000 0.000 -11.019
Traceless
 xyz
x -0.207 -1.079 0.000
y -1.079 -0.428 0.000
z 0.000 0.000 0.635
Polar
3z2-r21.270
x2-y20.147
xy-1.079
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.330 -0.351 0.000
y -0.351 3.018 0.000
z 0.000 0.000 1.628


<r2> (average value of r2) Å2
<r2> 14.370
(<r2>)1/2 3.791