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All results from a given calculation for HBNH (Boranimine)

using model chemistry: wB97X-D/6-31+G**

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 wB97X-D/6-31+G**
 hartrees
Energy at 0K-80.779422
Energy at 298.15K-80.780716
HF Energy-80.779422
Nuclear repulsion energy 
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 wB97X-D/6-31+G**
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 3922 3735 206.39      
2 Σ 2898 2760 25.41      
3 Σ 1854 1765 65.68      
4 Π 741 706 0.58      
4 Π 741 706 0.58      
5 Π 523 498 151.82      
5 Π 523 498 151.82      

Unscaled Zero Point Vibrational Energy (zpe) 5600.8 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 5333.6 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 wB97X-D/6-31+G**
B
1.09757

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

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 -1.867
H4 0.000 0.000 1.537

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23941.17182.2328
N21.23942.41120.9934
H31.17182.41123.4046
H42.23280.99343.4046

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 wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.262      
2 N -0.626      
3 H 0.044      
4 H 0.320      


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 -0.136 0.136
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.238 0.000 0.000
y 0.000 -13.238 0.000
z 0.000 0.000 -7.889
Traceless
 xyz
x -2.674 0.000 0.000
y 0.000 -2.674 0.000
z 0.000 0.000 5.349
Polar
3z2-r210.698
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 1.987 0.000 0.000
y 0.000 1.987 0.000
z 0.000 0.000 4.347


<r2> (average value of r2) Å2
<r2> 17.494
(<r2>)1/2 4.183