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All results from a given calculation for HBNH (Boranimine)

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/6-31G**
 hartrees
Energy at 0K-80.687670
Energy at 298.15K-80.688776
HF Energy-80.687670
Nuclear repulsion energy23.635790
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 PBEPBEultrafine/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 3824 3772 171.85      
2 Σ 2844 2805 10.82      
3 Σ 1805 1780 33.24      
4 Π 707 698 3.35      
4 Π 707 698 3.35      
5 Π 427 421 105.78      
5 Π 427 421 105.78      

Unscaled Zero Point Vibrational Energy (zpe) 5370.5 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 5297.0 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 PBEPBEultrafine/6-31G**
B
1.08175

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.701
N2 0.000 0.000 0.548
H3 0.000 0.000 -1.880
H4 0.000 0.000 1.548

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24881.17922.2489
N21.24882.42801.0001
H31.17922.42803.4281
H42.24891.00013.4281

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 PBEPBEultrafine/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.095      
2 N -0.374      
3 H 0.016      
4 H 0.263      


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 0.357 0.357
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.644 0.000 0.000
y 0.000 -12.644 0.000
z 0.000 0.000 -7.735
Traceless
 xyz
x -2.454 0.000 0.000
y 0.000 -2.454 0.000
z 0.000 0.000 4.909
Polar
3z2-r29.818
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 1.572 0.000 0.000
y 0.000 1.572 0.000
z 0.000 0.000 4.004


<r2> (average value of r2) Å2
<r2> 17.364
(<r2>)1/2 4.167