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All results from a given calculation for HBNH (Boranimine)

using model chemistry: MP3/6-31G*

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 MP3/6-31G*
 hartrees
Energy at 0K-80.540399
Energy at 298.15K-80.541718
HF Energy-80.291283
Nuclear repulsion energy23.826643
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 MP3/6-31G*
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 3946 3704 180.22      
2 Σ 2954 2773 15.69      
3 Σ 1902 1785 37.27      
4 Π 745 699 3.54      
4 Π 745 699 3.54      
5 Π 545 512 134.48      
5 Π 545 512 134.48      

Unscaled Zero Point Vibrational Energy (zpe) 5690.9 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 5341.4 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 MP3/6-31G*
B
1.09977

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.694
N2 0.000 0.000 0.543
H3 0.000 0.000 -1.867
H4 0.000 0.000 1.537

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23741.17282.2318
N21.23742.41020.9944
H31.17282.41023.4046
H42.23180.99443.4046

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