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All results from a given calculation for HBNH (Boranimine)

using model chemistry: B97D3/cc-pVTZ

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 B97D3/cc-pVTZ
 hartrees
Energy at 0K-80.783352
Energy at 298.15K-80.784446
HF Energy-80.783352
Nuclear repulsion energy23.758941
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 B97D3/cc-pVTZ
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 3826 3772 178.09      
2 Σ 2826 2787 12.08      
3 Σ 1793 1767 39.28      
4 Π 713 703 1.85      
4 Π 713 703 1.85      
5 Π 411 406 109.73      
5 Π 411 406 109.73      

Unscaled Zero Point Vibrational Energy (zpe) 5346.7 cm-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 5271.8 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 B97D3/cc-pVTZ
B
1.09277

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.697
N2 0.000 0.000 0.545
H3 0.000 0.000 -1.871
H4 0.000 0.000 1.539

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24261.17352.2363
N21.24262.41610.9936
H31.17352.41613.4098
H42.23630.99363.4098

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 B97D3/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.039      
2 N -0.183      
3 H 0.045      
4 H 0.177      


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 0.139 0.139
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.096 0.000 0.000
y 0.000 -13.096 0.000
z 0.000 0.000 -8.183
Traceless
 xyz
x -2.457 0.000 0.000
y 0.000 -2.457 0.000
z 0.000 0.000 4.913
Polar
3z2-r29.826
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.425 0.000 0.000
y 0.000 2.425 0.000
z 0.000 0.000 4.301


<r2> (average value of r2) Å2
<r2> 17.538
(<r2>)1/2 4.188