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

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-2452.211310
Energy at 298.15K-2452.209544
HF Energy-2451.926592
Nuclear repulsion energy75.569799
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 CCSD/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 981 926 7.13      

Unscaled Zero Point Vibrational Energy (zpe) 490.4 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 463.1 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 CCSD/6-31G*
B
0.50937

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.382
Se2 0.000 0.000 0.285

Atom - Atom Distances (Å)
  N1 Se2
N11.6666
Se21.6666

picture of Nitrogen monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability