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All results from a given calculation for HBNH (Boranimine)

using model chemistry: B97D3/cc-pVQZ

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 B97D3/cc-pVQZ
 hartrees
Energy at 0K-80.790504
Energy at 298.15K-80.791604
HF Energy-80.790504
Nuclear repulsion energy23.787667
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 B97D3/cc-pVQZ
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 3822 3822 177.65      
2 Σ 2829 2829 14.55      
3 Σ 1795 1795 42.95      
4 Π 715 715 1.44      
4 Π 715 715 1.44      
5 Π 415 415 107.05      
5 Π 415 415 107.05      

Unscaled Zero Point Vibrational Energy (zpe) 5352.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5352.9 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 B97D3/cc-pVQZ
B
1.09563

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.696
N2 0.000 0.000 0.545
H3 0.000 0.000 -1.869
H4 0.000 0.000 1.538

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24071.17272.2341
N21.24072.41340.9934
H31.17272.41343.4068
H42.23410.99343.4068

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 B97D3/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.467      
2 N -0.446      
3 H -0.168      
4 H 0.148      


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 0.061 0.061
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.156 0.000 0.000
y 0.000 -13.156 0.000
z 0.000 0.000 -8.241
Traceless
 xyz
x -2.458 0.000 0.000
y 0.000 -2.458 0.000
z 0.000 0.000 4.915
Polar
3z2-r29.830
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 2.712 0.000 0.000
y 0.000 2.712 0.000
z 0.000 0.000 4.445


<r2> (average value of r2) Å2
<r2> 17.551
(<r2>)1/2 4.189