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All results from a given calculation for HBNH (Boranimine)

using model chemistry: M06-2X/6-31G*

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/6-31G*
 hartrees
Energy at 0K-80.760430
Energy at 298.15K-80.761768
HF Energy-80.760430
Nuclear repulsion energy23.848792
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/6-31G*
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 3931 3723 202.72      
2 Σ 2953 2797 20.65      
3 Σ 1892 1791 49.96      
4 Π 761 721 0.17      
4 Π 761 721 0.17      
5 Π 549 520 133.41      
5 Π 549 520 133.41      

Unscaled Zero Point Vibrational Energy (zpe) 5697.4 cm-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 5395.5 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/6-31G*
B
1.10209

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.694
N2 0.000 0.000 0.542
H3 0.000 0.000 -1.865
H4 0.000 0.000 1.537

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23591.17152.2307
N21.23592.40740.9948
H31.17152.40743.4021
H42.23070.99483.4021

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/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.137      
2 N -0.517      
3 H 0.036      
4 H 0.344      


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 0.186 0.186
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.651 0.000 0.000
y 0.000 -12.651 0.000
z 0.000 0.000 -7.667
Traceless
 xyz
x -2.492 0.000 0.000
y 0.000 -2.492 0.000
z 0.000 0.000 4.984
Polar
3z2-r29.967
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 1.521 0.000 0.000
y 0.000 1.521 0.000
z 0.000 0.000 3.838


<r2> (average value of r2) Å2
<r2> 17.169
(<r2>)1/2 4.144