return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HBNH (Boranimine)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-80.450414
Energy at 298.15K-80.451815
HF Energy-80.278386
Nuclear repulsion energy23.382484
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/SDD
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 3868 3733 188.24      
2 Σ 2936 2834 9.55      
3 Σ 1756 1695 16.81      
4 Π 755 728 1.14      
4 Π 755 728 1.14      
5 Π 601 580 166.66      
5 Π 601 580 166.66      

Unscaled Zero Point Vibrational Energy (zpe) 5634.7 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 5439.2 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/SDD
B
1.05693

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.714
N2 0.000 0.000 0.556
H3 0.000 0.000 -1.882
H4 0.000 0.000 1.559

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.26981.16772.2729
N21.26982.43751.0031
H31.16772.43753.4405
H42.27291.00313.4405

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