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

using model chemistry: BLYP/6-31G**

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 BLYP/6-31G**
 hartrees
Energy at 0K-2454.049450
Energy at 298.15K-2454.047677
HF Energy-2454.049450
Nuclear repulsion energy74.805551
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 BLYP/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 Σ 940 932 5.03      

Unscaled Zero Point Vibrational Energy (zpe) 469.8 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 466.1 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 BLYP/6-31G**
B
0.49912

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.396
Se2 0.000 0.000 0.287

Atom - Atom Distances (Å)
  N1 Se2
N11.6836
Se21.6836

picture of Nitrogen monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.244      
2 Se 0.244      


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 1.946 1.946
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.021 0.000 0.000
y 0.000 -21.835 0.000
z 0.000 0.000 -24.897
Traceless
 xyz
x -0.654 0.000 0.000
y 0.000 2.623 0.000
z 0.000 0.000 -1.969
Polar
3z2-r2-3.938
x2-y2-2.185
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.491 0.000 0.000
y 0.000 2.403 0.000
z 0.000 0.000 5.129


<r2> (average value of r2) Å2
<r2> 31.185
(<r2>)1/2 5.584