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

using model chemistry: B1B95/6-31G**

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 B1B95/6-31G**
 hartrees
Energy at 0K-2454.307768
Energy at 298.15K-2454.306013
HF Energy-2454.307768
Nuclear repulsion energy76.573842
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 B1B95/6-31G**
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 1035 989 7.74      

Unscaled Zero Point Vibrational Energy (zpe) 517.7 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 494.3 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 B1B95/6-31G**
B
0.52299

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.364
Se2 0.000 0.000 0.281

Atom - Atom Distances (Å)
  N1 Se2
N11.6447
Se21.6447

picture of Nitrogen monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.243      
2 Se 0.243      


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 2.030 2.030
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.747 0.000 0.000
y 0.000 -23.955 0.000
z 0.000 0.000 -24.794
Traceless
 xyz
x 2.628 0.000 0.000
y 0.000 -0.685 0.000
z 0.000 0.000 -1.943
Polar
3z2-r2-3.885
x2-y22.208
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.397 0.000 0.000
y 0.000 2.478 0.000
z 0.000 0.000 5.030


<r2> (average value of r2) Å2
<r2> 30.380
(<r2>)1/2 5.512