return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for HBNH (Boranimine)

using model chemistry: B97D3/6-311G**

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 B97D3/6-311G**
 hartrees
Energy at 0K-80.775086
Energy at 298.15K-80.776130
HF Energy-80.775086
Nuclear repulsion energy23.738368
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 B97D3/6-311G**
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 3833 3778 181.85      
2 Σ 2832 2792 12.24      
3 Σ 1794 1768 37.94      
4 Π 718 708 2.55      
4 Π 718 708 2.55      
5 Π 385 379 123.40      
5 Π 385 379 123.40      

Unscaled Zero Point Vibrational Energy (zpe) 5332.2 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 5256.0 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 B97D3/6-311G**
B
1.09110

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.698
N2 0.000 0.000 0.546
H3 0.000 0.000 -1.871
H4 0.000 0.000 1.541

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24361.17332.2391
N21.24362.41690.9955
H31.17332.41693.4124
H42.23910.99553.4124

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 B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.157      
2 N -0.394      
3 H 0.024      
4 H 0.214      


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 0.244 0.244
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.997 0.000 0.000
y 0.000 -12.997 0.000
z 0.000 0.000 -8.040
Traceless
 xyz
x -2.478 0.000 0.000
y 0.000 -2.478 0.000
z 0.000 0.000 4.957
Polar
3z2-r29.913
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 1.917 0.000 0.000
y 0.000 1.917 0.000
z 0.000 0.000 4.153


<r2> (average value of r2) Å2
<r2> 17.482
(<r2>)1/2 4.181