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All results from a given calculation for HBNH (Boranimine)

using model chemistry: SVWN/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 SVWN/6-31G*
 hartrees
Energy at 0K-80.318413
Energy at 298.15K-80.319601
HF Energy-80.318413
Nuclear repulsion energy23.700996
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 SVWN/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 3810 3737 185.83      
2 Σ 2848 2794 8.59      
3 Σ 1831 1796 33.07      
4 Π 701 688 3.60      
4 Π 701 688 3.60      
5 Π 481 472 117.49      
5 Π 481 472 117.49      

Unscaled Zero Point Vibrational Energy (zpe) 5426.9 cm-1
Scaled (by 0.981) Zero Point Vibrational Energy (zpe) 5323.8 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 SVWN/6-31G*
B
1.08897

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.697
N2 0.000 0.000 0.545
H3 0.000 0.000 -1.880
H4 0.000 0.000 1.549

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24191.18342.2454
N21.24192.42531.0035
H31.18342.42533.4288
H42.24541.00353.4288

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 SVWN/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.041      
2 N -0.429      
3 H 0.050      
4 H 0.337      


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 0.421 0.421
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.708 0.000 0.000
y 0.000 -12.708 0.000
z 0.000 0.000 -7.545
Traceless
 xyz
x -2.581 0.000 0.000
y 0.000 -2.581 0.000
z 0.000 0.000 5.162
Polar
3z2-r210.325
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 1.550 0.000 0.000
y 0.000 1.550 0.000
z 0.000 0.000 3.937


<r2> (average value of r2) Å2
<r2> 17.303
(<r2>)1/2 4.160