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All results from a given calculation for HBNH (Boranimine)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-311G*
 hartrees
Energy at 0K-80.718700
Energy at 298.15K-80.719880
HF Energy-80.718700
Nuclear repulsion energy23.879443
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 HSEh1PBE/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 3908 3750 177.11      
2 Σ 2874 2758 16.63      
3 Σ 1852 1777 45.48      
4 Π 746 716 1.33      
4 Π 746 716 1.33      
5 Π 448 430 154.07      
5 Π 448 430 154.07      

Unscaled Zero Point Vibrational Energy (zpe) 5510.8 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 5288.1 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 HSEh1PBE/6-311G*
B
1.10468

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G*

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 0.542
H3 0.000 0.000 -1.865
H4 0.000 0.000 1.534

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23421.17232.2266
N21.23422.40650.9924
H31.17232.40653.3989
H42.22660.99243.3989

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 HSEh1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.119      
2 N -0.590      
3 H 0.119      
4 H 0.352      


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 0.224 0.224
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.044 0.000 0.000
y 0.000 -13.044 0.000
z 0.000 0.000 -7.741
Traceless
 xyz
x -2.651 0.000 0.000
y 0.000 -2.651 0.000
z 0.000 0.000 5.303
Polar
3z2-r210.605
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 1.843 0.000 0.000
y 0.000 1.843 0.000
z 0.000 0.000 3.956


<r2> (average value of r2) Å2
<r2> 17.326
(<r2>)1/2 4.162