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All results from a given calculation for HBNH (Boranimine)

using model chemistry: wB97X-D/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 wB97X-D/6-31G*
 hartrees
Energy at 0K-80.767471
Energy at 298.15K-80.768732
HF Energy-80.767471
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*
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 3923 3721 184.85      
2 Σ 2915 2764 24.88      
3 Σ 1871 1775 48.87      
4 Π 745 707 0.40      
4 Π 745 707 0.40      
5 Π 504 478 135.04      
5 Π 504 478 135.04      

Unscaled Zero Point Vibrational Energy (zpe) 5603.5 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 5315.0 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*
B
1.09922

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.694
N2 0.000 0.000 0.543
H3 0.000 0.000 -1.869
H4 0.000 0.000 1.537

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23761.17422.2317
N21.23762.41180.9940
H31.17422.41183.4058
H42.23170.99403.4058

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* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.118      
2 N -0.505      
3 H 0.040      
4 H 0.346      


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 0.186 0.186
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.609 0.000 0.000
y 0.000 -12.609 0.000
z 0.000 0.000 -7.596
Traceless
 xyz
x -2.506 0.000 0.000
y 0.000 -2.506 0.000
z 0.000 0.000 5.013
Polar
3z2-r210.026
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 1.519 0.000 0.000
y 0.000 1.519 0.000
z 0.000 0.000 3.857


<r2> (average value of r2) Å2
<r2> 17.163
(<r2>)1/2 4.143