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All results from a given calculation for HBNH (Boranimine)

using model chemistry: HF/CEP-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 HF/CEP-31G*
 hartrees
Energy at 0K-13.531413
Energy at 298.15K-13.532927
HF Energy-13.531413
Nuclear repulsion energy12.437544
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 HF/CEP-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 4126 3705 247.30      
2 Σ 3026 2718 59.87      
3 Σ 1962 1762 115.74      
4 Π 846 760 0.08      
4 Π 846 760 0.08      
5 Π 649 583 179.20      
5 Π 649 583 179.20      

Unscaled Zero Point Vibrational Energy (zpe) 6051.9 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 5434.6 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 HF/CEP-31G*
B
1.10646

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G*

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 -1.862
H4 0.000 0.000 1.530

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23411.16942.2225
N21.23412.40360.9883
H31.16942.40363.3919
H42.22250.98833.3919

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 HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.194      
2 N -0.316      
3 H 0.131      
4 H 0.379      


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 -0.281 0.281
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.945 0.000 0.000
y 0.000 -12.945 0.000
z 0.000 0.000 -7.312
Traceless
 xyz
x -2.817 0.000 0.000
y 0.000 -2.817 0.000
z 0.000 0.000 5.633
Polar
3z2-r211.267
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 1.642 0.000 0.000
y 0.000 1.642 0.000
z 0.000 0.000 3.678


<r2> (average value of r2) Å2
<r2> 15.626
(<r2>)1/2 3.953