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All results from a given calculation for HBNH (Boranimine)

using model chemistry: MP2=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at MP2=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-80.610638
Energy at 298.15K-80.612069
HF Energy-80.303996
Nuclear repulsion energy23.910060
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 MP2=FULL/6-31G(2df,p)
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 3961 3723 218.04      
2 Σ 2949 2772 3.85      
3 Σ 1833 1723 18.37      
4 Π 805 756 0.14      
4 Π 805 756 0.14      
5 Π 590 554 110.71      
5 Π 590 554 110.71      

Unscaled Zero Point Vibrational Energy (zpe) 5766.0 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 5419.4 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 MP2=FULL/6-31G(2df,p)
B
1.10712

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.693
N2 0.000 0.000 0.542
H3 0.000 0.000 -1.857
H4 0.000 0.000 1.531

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23461.16422.2237
N21.23462.39880.9892
H31.16422.39883.3880
H42.22370.98923.3880

picture of Boranimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H4 180.000 N2 B1 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability