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All results from a given calculation for HBNH (Boranimine)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-80.541473
Energy at 298.15K-80.542768
HF Energy-80.290679
Nuclear repulsion energy23.711764
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*
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 3909 3683 192.82      
2 Σ 2966 2794 8.64      
3 Σ 1834 1728 15.35      
4 Π 745 702 3.37      
4 Π 745 702 3.37      
5 Π 528 497 127.51      
5 Π 528 497 127.51      

Unscaled Zero Point Vibrational Energy (zpe) 5626.6 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 5301.4 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*
B
1.08869

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.699
N2 0.000 0.000 0.546
H3 0.000 0.000 -1.870
H4 0.000 0.000 1.543

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24571.17082.2425
N21.24572.41660.9967
H31.17082.41663.4133
H42.24250.99673.4133

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