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All results from a given calculation for HBNH (Boranimine)

using model chemistry: TPSSh/Def2TZVPP

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 TPSSh/Def2TZVPP
 hartrees
Energy at 0K-80.839126
Energy at 298.15K-80.840334
HF Energy-80.839126
Nuclear repulsion energy23.867035
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 TPSSh/Def2TZVPP
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 3861 3861 188.09      
2 Σ 2886 2886 13.03      
3 Σ 1828 1828 48.85      
4 Π 746 746 1.50      
4 Π 746 746 1.50      
5 Π 463 463 120.30      
5 Π 463 463 120.30      

Unscaled Zero Point Vibrational Energy (zpe) 5496.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5496.7 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 TPSSh/Def2TZVPP
B
1.10358

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/Def2TZVPP

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 0.542
H3 0.000 0.000 -1.862
H4 0.000 0.000 1.535

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23581.16782.2288
N21.23582.40360.9930
H31.16782.40363.3967
H42.22880.99303.3967

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
Charges from optimized geometry at TPSSh/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.103      
2 N -0.088      
3 H -0.017      
4 H 0.208      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.043 0.043
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.445 0.000 0.000
y 0.000 2.445 0.000
z 0.000 0.000 4.294


<r2> (average value of r2) Å2
<r2> 17.411
(<r2>)1/2 4.173