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All results from a given calculation for CH2OOH (CH2OOH radical)

using model chemistry: B97D3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at B97D3/6-31+G**
 hartrees
Energy at 0K-190.149812
Energy at 298.15K 
HF Energy-190.149812
Nuclear repulsion energy64.549275
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 B97D3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at B97D3/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31+G**

Point Group is C1

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.054      
2 O -0.218      
3 O -0.471      
4 H 0.167      
5 H 0.136      
6 H 0.333      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.328 0.342 0.034 2.354
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.467 4.967 -0.065
y 4.967 -17.321 -0.029
z -0.065 -0.029 -18.749
Traceless
 xyz
x 3.568 4.967 -0.065
y 4.967 -0.713 -0.029
z -0.065 -0.029 -2.855
Polar
3z2-r2-5.709
x2-y22.854
xy4.967
xz-0.065
yz-0.029


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


<r2> (average value of r2) Å2
<r2> 58.973
(<r2>)1/2 7.679