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All results from a given calculation for BeN (Beryllium mononitride)

using model chemistry: TPSSh/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 4Σ
Energy calculated at TPSSh/6-31+G**
 hartrees
Energy at 0K-69.321017
Energy at 298.15K-69.320069
HF Energy-69.321017
Nuclear repulsion energy9.817044
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 TPSSh/6-31+G**
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 1105 1063 20.63      

Unscaled Zero Point Vibrational Energy (zpe) 552.4 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 531.7 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 TPSSh/6-31+G**
B
1.34959

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -0.942
N2 0.000 0.000 0.538

Atom - Atom Distances (Å)
  Be1 N2
Be11.4804
N21.4804

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