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All results from a given calculation for HBNH (Boranimine)

using model chemistry: wB97X-D/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 wB97X-D/6-31G(2df,p)
 hartrees
Energy at 0K-80.778013
Energy at 298.15K-80.779331
HF Energy-80.778013
Nuclear repulsion energy 
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 wB97X-D/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 3943 3943 207.73      
2 Σ 2893 2893 14.51      
3 Σ 1869 1869 48.22      
4 Π 751 751 0.05      
4 Π 751 751 0.05      
5 Π 533 533 117.81      
5 Π 533 533 117.81      

Unscaled Zero Point Vibrational Energy (zpe) 5635.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5635.6 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 wB97X-D/6-31G(2df,p)
B
1.10714

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/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 0.541
H3 0.000 0.000 -1.862
H4 0.000 0.000 1.531

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23321.17042.2230
N21.23322.40360.9898
H31.17042.40363.3934
H42.22300.98983.3934

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 wB97X-D/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.186      
2 N -0.178      
3 H 0.042      
4 H 0.322      


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 0.154 0.154
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.599 0.000 0.000
y 0.000 -12.599 0.000
z 0.000 0.000 -7.710
Traceless
 xyz
x -2.444 0.000 0.000
y 0.000 -2.444 0.000
z 0.000 0.000 4.889
Polar
3z2-r29.777
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 1.885 0.000 0.000
y 0.000 1.885 0.000
z 0.000 0.000 3.917


<r2> (average value of r2) Å2
<r2> 17.109
(<r2>)1/2 4.136