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All results from a given calculation for HBNH (Boranimine)

using model chemistry: B3PW91/6-31G*

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 B3PW91/6-31G*
 hartrees
Energy at 0K-80.761988
Energy at 298.15K-80.763217
HF Energy-80.761988
Nuclear repulsion energy23.797633
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 B3PW91/6-31G*
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 3909 3739 180.41      
2 Σ 2912 2786 19.27      
3 Σ 1858 1777 43.00      
4 Π 743 711 1.28      
4 Π 743 711 1.28      
5 Π 484 463 127.94      
5 Π 484 463 127.94      

Unscaled Zero Point Vibrational Energy (zpe) 5566.7 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 5325.6 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 B3PW91/6-31G*
B
1.09687

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.695
N2 0.000 0.000 0.544
H3 0.000 0.000 -1.870
H4 0.000 0.000 1.539

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23921.17442.2338
N21.23922.41360.9946
H31.17442.41363.4082
H42.23380.99463.4082

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 B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.121      
2 N -0.501      
3 H 0.039      
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 0.240 0.240
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.606 0.000 0.000
y 0.000 -12.606 0.000
z 0.000 0.000 -7.604
Traceless
 xyz
x -2.501 0.000 0.000
y 0.000 -2.501 0.000
z 0.000 0.000 5.003
Polar
3z2-r210.005
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 1.524 0.000 0.000
y 0.000 1.524 0.000
z 0.000 0.000 3.858


<r2> (average value of r2) Å2
<r2> 17.183
(<r2>)1/2 4.145