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All results from a given calculation for HBNH (Boranimine)

using model chemistry: B3LYP/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 B3LYP/cc-pVDZ
 hartrees
Energy at 0K-80.809375
Energy at 298.15K-80.810554
HF Energy-80.809375
Nuclear repulsion energy23.756638
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 B3LYP/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 3857 3741 203.71      
2 Σ 2887 2800 13.25      
3 Σ 1840 1785 41.62      
4 Π 735 713 1.92      
4 Π 735 713 1.92      
5 Π 450 436 104.72      
5 Π 450 436 104.72      

Unscaled Zero Point Vibrational Energy (zpe) 5476.5 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 5312.2 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 B3LYP/cc-pVDZ
B
1.09354

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVDZ

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 0.544
H3 0.000 0.000 -1.873
H4 0.000 0.000 1.543

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24061.17692.2390
N21.24062.41740.9984
H31.17692.41743.4159
H42.23900.99843.4159

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 B3LYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.077      
2 N -0.026      
3 H 0.003      
4 H 0.101      


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 0.340 0.340
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.868 0.000 0.000
y 0.000 -12.868 0.000
z 0.000 0.000 -7.984
Traceless
 xyz
x -2.442 0.000 0.000
y 0.000 -2.442 0.000
z 0.000 0.000 4.883
Polar
3z2-r29.767
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 1.804 0.000 0.000
y 0.000 1.804 0.000
z 0.000 0.000 3.979


<r2> (average value of r2) Å2
<r2> 17.407
(<r2>)1/2 4.172