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All results from a given calculation for NH3NH3 (Ammonia Dimer)

using model chemistry: HF_cp_opt/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no    
Energy calculated at HF_cp_opt/6-31G*
 hartrees
Energy at 0K-55.849558
Energy at 298.15K 
HF Energy-55.849558
Nuclear repulsion energy9.471475
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_cp_opt/6-31G*
Rotational Constants (cm-1) from geometry optimized at HF_cp_opt/6-31G*
ABC
4.74932 0.17530 0.17230

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF_cp_opt/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -2.203 -0.805 0.078
N2 -1.625 0.000 -0.079
N3 1.625 -0.000 0.079
H4 -2.203 0.805 0.078
H5 -0.903 0.000 0.619
H6 2.203 0.805 -0.078
H7 2.203 -0.805 -0.078
H8 0.903 -0.000 -0.619

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.00283.91181.60961.62164.69274.40823.2830
N21.00283.25461.00281.00453.91173.91182.5854
N33.91183.25463.91182.58571.00281.00281.0045
H41.60961.00283.91181.62164.40814.69293.2831
H51.62161.00452.58571.62163.28333.28342.1899
H64.69273.91171.00284.40813.28331.60961.6216
H74.40823.91181.00284.69293.28341.60961.6216
H83.28302.58541.00453.28312.18991.62161.6216

picture of Ammonia Dimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 N2 H4 106.749 H1 N2 H5 107.768
H1 H3 N6 136.748 H1 H3 H7 113.470
H1 H3 H8 45.250 N2 H1 H3 43.244
H4 N2 H5 107.769 N6 H3 H7 106.749
N6 H3 H8 107.767 H7 H3 H8 107.769
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF_cp_opt/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.000      
2 N 0.000      
3 N -0.624      
4 H 0.000      
5 H -0.122      
6 H 0.375      
7 H 0.372      
8 H 0.000      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.001 0.001 0.001
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -1.916 0.000 -1.246
y 0.000 -6.732 -0.000
z -1.246 -0.000 -8.896
Traceless
 xyz
x 5.898 0.000 -1.246
y 0.000 -1.326 -0.000
z -1.246 -0.000 -4.572
Polar
3z2-r2-9.145
x2-y24.816
xy0.000
xz-1.246
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 14.660 -0.000 -3.077
y -0.000 1.309 0.000
z -3.077 0.000 1.254


<r2> (average value of r2) Å2
<r2> 69.235
(<r2>)1/2 8.321