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All results from a given calculation for ND3 (Ammonia-d3)

using model chemistry: B97D3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-56.514966
Energy at 298.15K 
HF Energy-56.514966
Nuclear repulsion energy 
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 B97D3/6-31G*
Rotational Constants (cm-1) from geometry optimized at B97D3/6-31G*
ABC
9.64079 9.64079 6.33200

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.123
H2 0.000 0.938 -0.287
H3 0.813 -0.469 -0.287
H4 -0.813 -0.469 -0.287

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.02391.02391.0239
H21.02391.62531.6253
H31.02391.62531.6253
H41.02391.62531.6253

picture of Ammonia-d3 state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 106.495 H2 N1 H4 106.495
H3 N1 H4 106.495
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.881      
2 H 0.294      
3 H 0.294      
4 H 0.294      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.927 1.927
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.163 0.000 0.000
y 0.000 -6.163 0.000
z 0.000 0.000 -8.740
Traceless
 xyz
x 1.288 0.000 0.000
y 0.000 1.288 0.000
z 0.000 0.000 -2.577
Polar
3z2-r2-5.154
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.440 0.000 0.000
y 0.000 1.440 0.000
z 0.000 0.000 0.892


<r2> (average value of r2) Å2
<r2> 7.380
(<r2>)1/2 2.717