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All results from a given calculation for ND2 (Amidogen-d2)

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 C2V 2B1
Energy calculated at HF/6-311+G(3df,2p)
 hartrees
Energy at 0K-55.586529
Energy at 298.15K 
HF Energy-55.586529
Nuclear repulsion energy7.670710
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)
Rotational Constants (cm-1) from geometry optimized at HF/6-311+G(3df,2p)
ABC
14.20110 6.54565 4.48048

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.137
H2 0.000 0.800 -0.479
H3 0.000 -0.800 -0.479

Atom - Atom Distances (Å)
  N1 H2 H3
N11.00941.0094
H21.00941.5992
H31.00941.5992

picture of Amidogen-d2 state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 104.779
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 N -0.332      
2 H 0.166      
3 H 0.166      


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 -1.899 1.899
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -7.108 0.000 0.000
y 0.000 -5.423 0.000
z 0.000 0.000 -7.662
Traceless
 xyz
x -0.565 0.000 0.000
y 0.000 1.962 0.000
z 0.000 0.000 -1.397
Polar
3z2-r2-2.793
x2-y2-1.685
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.304 0.000 0.000
y 0.000 1.651 0.000
z 0.000 0.000 1.559


<r2> (average value of r2) Å2
<r2> 6.073
(<r2>)1/2 2.464