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

using model chemistry: HF/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-55.591799
Energy at 298.15K 
HF Energy-55.591799
Nuclear repulsion energy7.676717
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/aug-cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at HF/aug-cc-pVQZ
ABC
14.22301 6.55599 4.48751

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.137
H2 0.000 0.799 -0.479
H3 0.000 -0.799 -0.479

Atom - Atom Distances (Å)
  N1 H2 H3
N11.00861.0086
H21.00861.5979
H31.00861.5979

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 104.778
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.523      
2 H 0.261      
3 H 0.261      


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 -1.875 1.875
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -7.095 0.000 0.000
y 0.000 -5.416 0.000
z 0.000 0.000 -7.649
Traceless
 xyz
x -0.563 0.000 0.000
y 0.000 1.956 0.000
z 0.000 0.000 -1.393
Polar
3z2-r2-2.787
x2-y2-1.679
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.445 0.000 0.000
y 0.000 1.724 0.000
z 0.000 0.000 1.707


<r2> (average value of r2) Å2
<r2> 6.063
(<r2>)1/2 2.462