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

using model chemistry: B2PLYP/6-31G*

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 B2PLYP/6-31G*
 hartrees
Energy at 0K-69.251854
Energy at 298.15K 
HF Energy-69.213488
Nuclear repulsion energy9.230431
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 B2PLYP/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 940 892 25.68      

Unscaled Zero Point Vibrational Energy (zpe) 469.8 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 446.0 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 B2PLYP/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -1.022
N2 0.000 0.000 0.584

Atom - Atom Distances (Å)
  Be1 N2
Be11.6052
N21.6052

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