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All results from a given calculation for HBNH (Boranimine)

using model chemistry: M06-2X/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 M06-2X/cc-pVDZ
 hartrees
Energy at 0K-80.771812
Energy at 298.15K-80.773118
HF Energy-80.771812
Nuclear repulsion energy23.798644
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 M06-2X/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 3902 3902 233.72      
2 Σ 2907 2907 16.41      
3 Σ 1874 1874 50.23      
4 Π 744 744 1.36      
4 Π 744 744 1.36      
5 Π 526 526 111.97      
5 Π 526 526 111.97      

Unscaled Zero Point Vibrational Energy (zpe) 5611.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5611.4 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 M06-2X/cc-pVDZ
B
1.09775

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.695
N2 0.000 0.000 0.543
H3 0.000 0.000 -1.871
H4 0.000 0.000 1.541

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23761.17602.2359
N21.23762.41370.9983
H31.17602.41373.4119
H42.23590.99833.4119

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 M06-2X/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.045      
2 N -0.077      
3 H 0.004      
4 H 0.117      


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 0.253 0.253
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.878 0.000 0.000
y 0.000 -12.878 0.000
z 0.000 0.000 -7.785
Traceless
 xyz
x -2.546 0.000 0.000
y 0.000 -2.546 0.000
z 0.000 0.000 5.093
Polar
3z2-r210.186
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 1.800 0.000 0.000
y 0.000 1.800 0.000
z 0.000 0.000 3.926


<r2> (average value of r2) Å2
<r2> 17.335
(<r2>)1/2 4.163