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

using model chemistry: B2PLYP/3-21G*

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/3-21G*
 hartrees
Energy at 0K-2444.269956
Energy at 298.15K-2444.268192
HF Energy-2444.192419
Nuclear repulsion energy75.796714
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/3-21G*
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 982 982 22.65      

Unscaled Zero Point Vibrational Energy (zpe) 491.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 491.0 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/3-21G*
B
0.51243

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.378
Se2 0.000 0.000 0.284

Atom - Atom Distances (Å)
  N1 Se2
N11.6616
Se21.6616

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/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.176      
2 Se 0.176      


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 1.876 1.876
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.828 0.000 0.000
y 0.000 -21.967 0.000
z 0.000 0.000 -24.469
Traceless
 xyz
x -0.610 0.000 0.000
y 0.000 2.182 0.000
z 0.000 0.000 -1.571
Polar
3z2-r2-3.142
x2-y2-1.861
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.101 0.000 0.000
y 0.000 2.105 0.000
z 0.000 0.000 4.763


<r2> (average value of r2) Å2
<r2> 30.655
(<r2>)1/2 5.537