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All results from a given calculation for HBNH (Boranimine)

using model chemistry: wB97X-D/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 wB97X-D/CEP-31G*
 hartrees
Energy at 0K-13.892878
Energy at 298.15K-13.894211
HF Energy-13.892878
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/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 3924 3924 203.44      
2 Σ 2910 2910 23.47      
3 Σ 1852 1852 62.34      
4 Π 759 759 5.11      
4 Π 759 759 5.11      
5 Π 547 547 137.15      
5 Π 547 547 137.15      

Unscaled Zero Point Vibrational Energy (zpe) 5649.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5649.0 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/CEP-31G*
B
1.07818

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.702
N2 0.000 0.000 0.549
H3 0.000 0.000 -1.881
H4 0.000 0.000 1.551

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.25131.17862.2535
N21.25132.42991.0022
H31.17862.42993.4321
H42.25351.00223.4321

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/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.334      
2 N -0.179      
3 H 0.166      
4 H 0.347      


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 0.098 0.098
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.910 0.000 0.000
y 0.000 -12.910 0.000
z 0.000 0.000 -7.090
Traceless
 xyz
x -2.910 0.000 0.000
y 0.000 -2.910 0.000
z 0.000 0.000 5.819
Polar
3z2-r211.639
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 1.739 0.000 0.000
y 0.000 1.739 0.000
z 0.000 0.000 3.895


<r2> (average value of r2) Å2
<r2> 15.782
(<r2>)1/2 3.973