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All results from a given calculation for HBNH (Boranimine)

using model chemistry: M06-2X/6-311G**

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/6-311G**
 hartrees
Energy at 0K-80.789560
Energy at 298.15K-80.790843
HF Energy-80.789560
Nuclear repulsion energy23.914085
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/6-311G**
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 3921 3921 229.34      
2 Σ 2909 2909 14.66      
3 Σ 1877 1877 51.04      
4 Π 761 761 0.10      
4 Π 761 761 0.10      
5 Π 501 501 142.57      
5 Π 501 501 142.57      

Unscaled Zero Point Vibrational Energy (zpe) 5615.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5615.0 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 M06-2X/6-311G**
B
1.10848

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.692
N2 0.000 0.000 0.540
H3 0.000 0.000 -1.858
H4 0.000 0.000 1.534

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23241.16632.2260
N21.23242.39870.9937
H31.16632.39873.3924
H42.22600.99373.3924

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/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.206      
2 N -0.478      
3 H 0.035      
4 H 0.236      


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 0.095 0.095
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.988 0.000 0.000
y 0.000 -12.988 0.000
z 0.000 0.000 -7.865
Traceless
 xyz
x -2.562 0.000 0.000
y 0.000 -2.562 0.000
z 0.000 0.000 5.123
Polar
3z2-r210.246
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 1.842 0.000 0.000
y 0.000 1.842 0.000
z 0.000 0.000 3.969


<r2> (average value of r2) Å2
<r2> 17.291
(<r2>)1/2 4.158