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

using model chemistry: MP3=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP3=FULL/6-31G*
 hartrees
Energy at 0K-109.727432
Energy at 298.15K-109.728532
HF Energy-109.423813
Nuclear repulsion energy27.917221
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 MP3=FULL/6-31G*
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' 2991 2806 40.89      
2 A' 2640 2477 84.13      
3 A' 1106 1038 146.13      

Unscaled Zero Point Vibrational Energy (zpe) 3368.0 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 3160.2 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 MP3=FULL/6-31G*
ABC
22.88441 1.59445 1.49059

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.062 0.645 0.000
N2 -0.062 -0.506 0.000
H3 0.873 -0.975 0.000

Atom - Atom Distances (Å)
  N1 N2 H3
N11.15171.8709
N21.15171.0461
H31.87091.0461

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 116.615
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability