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

using model chemistry: B2PLYP/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 B2PLYP/6-31G*
 hartrees
Energy at 0K-2453.498236
Energy at 298.15K-2453.496500
HF Energy-2453.407887
Nuclear repulsion energy77.571325
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 B2PLYP/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 1188 1128 9.64      

Unscaled Zero Point Vibrational Energy (zpe) 594.1 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 563.9 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 B2PLYP/6-31G*
B
0.53671

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.346
Se2 0.000 0.000 0.277

Atom - Atom Distances (Å)
  N1 Se2
N11.6236
Se21.6236

picture of Nitrogen monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.258      
2 Se 0.258      


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 2.185 2.185
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.971 0.000 0.000
y 0.000 -22.044 0.000
z 0.000 0.000 -24.966
Traceless
 xyz
x -0.466 0.000 0.000
y 0.000 2.424 0.000
z 0.000 0.000 -1.958
Polar
3z2-r2-3.916
x2-y2-1.927
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.418 0.000 0.000
y 0.000 2.330 0.000
z 0.000 0.000 5.143


<r2> (average value of r2) Å2
<r2> 30.080
(<r2>)1/2 5.484