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All results from a given calculation for HBNH (Boranimine)

using model chemistry: HF/aug-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 HF/aug-cc-pVQZ
 hartrees
Energy at 0K-80.333410
Energy at 298.15K-80.334834
HF Energy-80.333410
Nuclear repulsion energy24.175833
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 HF/aug-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 4091 3717 245.58      
2 Σ 2969 2698 40.61      
3 Σ 1947 1769 107.83      
4 Π 836 759 2.18      
4 Π 836 759 2.18      
5 Π 564 512 152.56      
5 Π 564 512 152.56      

Unscaled Zero Point Vibrational Energy (zpe) 5903.5 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 5363.3 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 HF/aug-cc-pVQZ
B
1.13165

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.683
N2 0.000 0.000 0.536
H3 0.000 0.000 -1.847
H4 0.000 0.000 1.513

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.21871.16412.1964
N21.21872.38280.9776
H31.16412.38283.3605
H42.19640.97763.3605

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 HF/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.305      
2 N -0.160      
3 H -0.276      
4 H 0.131      


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 -0.418 0.418
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.164 0.000 0.000
y 0.000 -13.164 0.000
z 0.000 0.000 -8.019
Traceless
 xyz
x -2.572 0.000 0.000
y 0.000 -2.572 0.000
z 0.000 0.000 5.144
Polar
3z2-r210.289
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 2.698 0.000 0.000
y 0.000 2.698 0.000
z 0.000 0.000 4.108


<r2> (average value of r2) Å2
<r2> 17.194
(<r2>)1/2 4.147