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

using model chemistry: CCSD(T)/aug-cc-pVDZ

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(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-2454.512408
Energy at 298.15K-2454.510631
HF Energy-2454.177643
Nuclear repulsion energy74.772549
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(T)/aug-cc-pVDZ
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 918 884        

Unscaled Zero Point Vibrational Energy (zpe) 459.1 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 441.9 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 CCSD(T)/aug-cc-pVDZ
B
0.49872

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.397
Se2 0.000 0.000 0.288

Atom - Atom Distances (Å)
  N1 Se2
N11.6843
Se21.6843

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