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

using model chemistry: ROMP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 4Σ
2 1 yes C*V 2Π

State 1 (4Σ)

Jump to S2C1
Energy calculated at ROMP2/6-311G**
 hartrees
Energy at 0K-69.125050
Energy at 298.15K-69.124081
HF Energy-68.998694
Nuclear repulsion energy9.276689
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 ROMP2/6-311G**
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 969 969        

Unscaled Zero Point Vibrational Energy (zpe) 484.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 484.4 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 ROMP2/6-311G**
B
1.20451

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -1.017
N2 0.000 0.000 0.581

Atom - Atom Distances (Å)
  Be1 N2
Be11.5976
N21.5976

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

State 2 (2Π)

Jump to S1C1
Energy calculated at ROMP2/6-311G**
 hartrees
Energy at 0K-69.107123
Energy at 298.15K-69.106165
HF Energy-68.905886
Nuclear repulsion energy9.686655
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 ROMP2/6-311G**
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 1027 1027        

Unscaled Zero Point Vibrational Energy (zpe) 513.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 513.6 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 ROMP2/6-311G**
B
1.31467

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -0.973
N2 0.000 0.000 0.556

Atom - Atom Distances (Å)
  Be1 N2
Be11.5292
N21.5292

picture of Beryllium mononitride state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability