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All results from a given calculation for HBNH (Boranimine)

using model chemistry: HSEh1PBE/6-31G(2df,p)

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 HSEh1PBE/6-31G(2df,p)
 hartrees
Energy at 0K-80.708245
Energy at 298.15K-80.709550
HF Energy-80.708245
Nuclear repulsion energy23.905851
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 HSEh1PBE/6-31G(2df,p)
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 3947 3780 207.15      
2 Σ 2895 2772 10.35      
3 Σ 1864 1785 43.80      
4 Π 754 723 0.35      
4 Π 754 723 0.35      
5 Π 522 500 113.03      
5 Π 522 500 113.03      

Unscaled Zero Point Vibrational Energy (zpe) 5629.2 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 5391.1 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 HSEh1PBE/6-31G(2df,p)
B
1.10676

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.692
N2 0.000 0.000 0.542
H3 0.000 0.000 -1.863
H4 0.000 0.000 1.531

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23341.17102.2230
N21.23342.40440.9896
H31.17102.40443.3940
H42.22300.98963.3940

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 HSEh1PBE/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.194      
2 N -0.166      
3 H 0.047      
4 H 0.314      


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 0.198 0.198
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.620 0.000 0.000
y 0.000 -12.620 0.000
z 0.000 0.000 -7.722
Traceless
 xyz
x -2.449 0.000 0.000
y 0.000 -2.449 0.000
z 0.000 0.000 4.898
Polar
3z2-r29.797
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 1.896 0.000 0.000
y 0.000 1.896 0.000
z 0.000 0.000 3.904


<r2> (average value of r2) Å2
<r2> 17.124
(<r2>)1/2 4.138