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All results from a given calculation for HNB (hydrogen nitrogen boron)

using model chemistry: B97D3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-79.978463
Energy at 298.15K 
HF Energy-79.978463
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 B97D3/6-31G*
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 3546 3476 156.97      
2 Σ 1128 1106 28.52      
3 Π 621i 609i 13.75      
3 Π 621i 609i 13.75      

Unscaled Zero Point Vibrational Energy (zpe) 1715.8 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 1682.2 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 B97D3/6-31G*
B
1.13826

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.463
B2 0.000 0.000 -0.944
H3 0.000 0.000 1.482

Atom - Atom Distances (Å)
  N1 B2 H3
N11.40731.0196
B21.40732.4269
H31.01962.4269

picture of hydrogen nitrogen boron state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B2 N1 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.358      
2 B 0.015      
3 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 3.474 3.474
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.446 0.000 0.000
y 0.000 -12.446 0.000
z 0.000 0.000 -7.284
Traceless
 xyz
x -2.581 0.000 0.000
y 0.000 -2.581 0.000
z 0.000 0.000 5.161
Polar
3z2-r210.323
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 15.922
(<r2>)1/2 3.990