return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: mPW1PW91/6-31G

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 mPW1PW91/6-31G
 hartrees
Energy at 0K-2453.904528
Energy at 298.15K-2453.902734
HF Energy-2453.904528
Nuclear repulsion energy73.628792
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 mPW1PW91/6-31G
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 858 812 18.20      

Unscaled Zero Point Vibrational Energy (zpe) 428.8 cm-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 405.9 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 mPW1PW91/6-31G
B
0.48354

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.418
Se2 0.000 0.000 0.292

Atom - Atom Distances (Å)
  N1 Se2
N11.7105
Se21.7105

picture of Nitrogen monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.422      
2 Se 0.422      


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 1.920 1.920
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.365 0.000 0.000
y 0.000 -21.980 0.000
z 0.000 0.000 -26.281
Traceless
 xyz
x -0.235 0.000 0.000
y 0.000 3.343 0.000
z 0.000 0.000 -3.108
Polar
3z2-r2-6.217
x2-y2-2.385
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.489 0.000 0.000
y 0.000 1.639 0.000
z 0.000 0.000 5.300


<r2> (average value of r2) Å2
<r2> 32.105
(<r2>)1/2 5.666