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

using model chemistry: B3PW91/6-311G**

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 B3PW91/6-311G**
 hartrees
Energy at 0K-2456.175636
Energy at 298.15K-2456.173874
HF Energy-2456.175636
Nuclear repulsion energy76.377475
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 B3PW91/6-311G**
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 991 954 7.02      

Unscaled Zero Point Vibrational Energy (zpe) 495.5 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 477.2 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 B3PW91/6-311G**
B
0.52032

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.367
Se2 0.000 0.000 0.282

Atom - Atom Distances (Å)
  N1 Se2
N11.6490
Se21.6490

picture of Nitrogen monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.272      
2 Se 0.272      


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 2.119 2.119
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.883 0.000 0.000
y 0.000 -24.219 0.000
z 0.000 0.000 -25.081
Traceless
 xyz
x 2.767 0.000 0.000
y 0.000 -0.737 0.000
z 0.000 0.000 -2.030
Polar
3z2-r2-4.060
x2-y22.336
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.441 0.000 0.000
y 0.000 2.545 0.000
z 0.000 0.000 5.273


<r2> (average value of r2) Å2
<r2> 30.604
(<r2>)1/2 5.532