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All results from a given calculation for NNH (Dinitrogen monohydride)

using model chemistry: LSDA/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at LSDA/6-311G*
 hartrees
Energy at 0K-109.459021
Energy at 298.15K-109.460121
Nuclear repulsion energy27.568495
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 LSDA/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 2570 2529 147.03      
2 A' 1892 1861 59.13      
3 A' 1115 1097 75.36      

Unscaled Zero Point Vibrational Energy (zpe) 2788.6 cm-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 2743.1 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 LSDA/6-311G*
ABC
22.43289 1.55430 1.45359

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.063 -0.658 0.000
N2 0.063 0.509 0.000
H3 -0.875 1.041 0.000

Atom - Atom Distances (Å)
  N1 N2 H3
N11.16671.9406
N21.16671.0782
H31.94061.0782

picture of Dinitrogen monohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H3 119.589
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.075      
2 N -0.228      
3 H 0.303      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.421 1.406 0.000 1.999
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.914 -1.395 0.000
y -1.395 -12.051 0.000
z 0.000 0.000 -11.125
Traceless
 xyz
x 0.674 -1.395 0.000
y -1.395 -1.032 0.000
z 0.000 0.000 0.358
Polar
3z2-r20.715
x2-y21.137
xy-1.395
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.729 -0.593 0.000
y -0.593 2.887 0.000
z 0.000 0.000 1.013


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000