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

using model chemistry: HSEh1PBE/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 HSEh1PBE/3-21G
 hartrees
Energy at 0K-2444.179994
Energy at 298.15K-2444.178214
HF Energy-2444.179994
Nuclear repulsion energy73.468309
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 HSEh1PBE/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 909 875 21.42      

Unscaled Zero Point Vibrational Energy (zpe) 454.2 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 437.6 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 HSEh1PBE/3-21G
B
0.48143

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.422
Se2 0.000 0.000 0.293

Atom - Atom Distances (Å)
  N1 Se2
N11.7143
Se21.7143

picture of Nitrogen monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.400      
2 Se 0.400      


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 1.702 1.702
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.758 0.000 0.000
y 0.000 -24.086 0.000
z 0.000 0.000 -25.689
Traceless
 xyz
x 3.129 0.000 0.000
y 0.000 -0.362 0.000
z 0.000 0.000 -2.767
Polar
3z2-r2-5.534
x2-y22.327
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.543 0.000 0.000
y 0.000 1.351 0.000
z 0.000 0.000 4.721


<r2> (average value of r2) Å2
<r2> 31.952
(<r2>)1/2 5.653