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

using model chemistry: B3LYP/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 B3LYP/cc-pVQZ
 hartrees
Energy at 0K-55.908962
Energy at 298.15K-55.906803
HF Energy-55.908962
Nuclear repulsion energy7.546681
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 B3LYP/cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2421 2345 5.10      
2 A1 1128 1093 14.39      
3 B2 2529 2450 0.25      

Unscaled Zero Point Vibrational Energy (zpe) 3039.0 cm-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 2944.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B3LYP/cc-pVQZ
ABC
13.23585 6.47357 4.34732

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.142
H2 0.000 0.804 -0.496
H3 0.000 -0.804 -0.496

Atom - Atom Distances (Å)
  N1 H2 H3
N11.02641.0264
H21.02641.6081
H31.02641.6081

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 103.129
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.336      
2 H 0.168      
3 H 0.168      


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 -1.810 1.810
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -7.155 0.000 0.000
y 0.000 -5.577 0.000
z 0.000 0.000 -7.609
Traceless
 xyz
x -0.562 0.000 0.000
y 0.000 1.804 0.000
z 0.000 0.000 -1.242
Polar
3z2-r2-2.485
x2-y2-1.578
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.241 0.000 0.000
y 0.000 1.760 0.000
z 0.000 0.000 1.663


<r2> (average value of r2) Å2
<r2> 6.161
(<r2>)1/2 2.482