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

using model chemistry: PBEPBE/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at PBEPBE/cc-pVTZ
 hartrees
Energy at 0K-55.827167
Energy at 298.15K-55.825005
HF Energy-55.827167
Nuclear repulsion energy7.466706
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 PBEPBE/cc-pVTZ
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 2349 2333 8.83      
2 A1 1105 1098 10.60      
3 B2 2455 2438 2.48      

Unscaled Zero Point Vibrational Energy (zpe) 2955.0 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 2934.6 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 PBEPBE/cc-pVTZ
ABC
12.52147 6.46879 4.26528

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.146
H2 0.000 0.804 -0.510
H3 0.000 -0.804 -0.510

Atom - Atom Distances (Å)
  N1 H2 H3
N11.03791.0379
H21.03791.6086
H31.03791.6086

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 101.598
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.287      
2 H 0.144      
3 H 0.144      


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 -1.784 1.784
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -7.083 0.000 0.000
y 0.000 -5.630 0.000
z 0.000 0.000 -7.471
Traceless
 xyz
x -0.533 0.000 0.000
y 0.000 1.647 0.000
z 0.000 0.000 -1.114
Polar
3z2-r2-2.228
x2-y2-1.453
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.069 0.000 0.000
y 0.000 1.718 0.000
z 0.000 0.000 1.560


<r2> (average value of r2) Å2
<r2> 6.166
(<r2>)1/2 2.483