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All results from a given calculation for HBNH (Boranimine)

using model chemistry: B3LYP/6-311G*

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 B3LYP/6-311G*
 hartrees
Energy at 0K-80.825647
Energy at 298.15K-80.826807
HF Energy-80.825647
Nuclear repulsion energy23.877613
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 B3LYP/6-311G*
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 3872 3742 169.63      
2 Σ 2874 2777 16.47      
3 Σ 1843 1781 42.72      
4 Π 747 722 1.07      
4 Π 747 722 1.07      
5 Π 437 422 152.54      
5 Π 437 422 152.54      

Unscaled Zero Point Vibrational Energy (zpe) 5478.2 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 5293.6 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 B3LYP/6-311G*
B
1.10482

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.693
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
B11.23461.16852.2285
N21.23462.40310.9938
H31.16852.40313.3970
H42.22850.99383.3970

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 B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.123      
2 N -0.563      
3 H 0.099      
4 H 0.341      


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 0.258 0.258
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.077 0.000 0.000
y 0.000 -13.077 0.000
z 0.000 0.000 -7.947
Traceless
 xyz
x -2.565 0.000 0.000
y 0.000 -2.565 0.000
z 0.000 0.000 5.130
Polar
3z2-r210.259
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 1.847 0.000 0.000
y 0.000 1.847 0.000
z 0.000 0.000 3.982


<r2> (average value of r2) Å2
<r2> 17.377
(<r2>)1/2 4.169