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All results from a given calculation for HBNH (Boranimine)

using model chemistry: B97D3/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-80.763838
Energy at 298.15K-80.764901
HF Energy-80.763838
Nuclear repulsion energy23.640820
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/aug-cc-pVDZ
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 3807 3807 174.75      
2 Σ 2832 2832 15.99      
3 Σ 1780 1780 52.19      
4 Π 715 715 2.88      
4 Π 715 715 2.88      
5 Π 394 394 109.39      
5 Π 394 394 109.39      

Unscaled Zero Point Vibrational Energy (zpe) 5318.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5318.3 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 B97D3/aug-cc-pVDZ
B
1.08225

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

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
B11.24841.17912.2485
N21.24842.42751.0001
H31.17912.42753.4276
H42.24851.00013.4276

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/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.409      
2 N -0.025      
3 H 0.371      
4 H 0.063      


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 -0.012 0.012
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.323 0.000 0.000
y 0.000 -13.323 0.000
z 0.000 0.000 -8.245
Traceless
 xyz
x -2.539 0.000 0.000
y 0.000 -2.539 0.000
z 0.000 0.000 5.077
Polar
3z2-r210.155
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 2.980 0.000 0.000
y 0.000 2.980 0.000
z 0.000 0.000 4.687


<r2> (average value of r2) Å2
<r2> 17.748
(<r2>)1/2 4.213