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All results from a given calculation for NSe (Nitrogen monoselenide)

using model chemistry: ROMP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at ROMP2/6-311G*
 hartrees
Energy at 0K-2454.450765
Energy at 298.15K-2454.449004
HF Energy-2454.159054
Nuclear repulsion energy77.013015
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 ROMP2/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 1003 1003        

Unscaled Zero Point Vibrational Energy (zpe) 501.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 501.5 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 ROMP2/6-311G*
B
0.52897

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.356
Se2 0.000 0.000 0.279

Atom - Atom Distances (Å)
  N1 Se2
N11.6354
Se21.6354

picture of Nitrogen monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.233      
2 Se 0.233      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 30.587
(<r2>)1/2 5.531