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

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 2Σ
Energy calculated at wB97X-D/6-31+G**
 hartrees
Energy at 0K-80.091794
Energy at 298.15K-80.091698
HF Energy-80.091794
Nuclear repulsion energy19.819314
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 3906 3720 195.84      
2 Σ 1916 1824 66.04      
3 Π 503 479 139.66      
3 Π 503 479 139.66      

Unscaled Zero Point Vibrational Energy (zpe) 3414.0 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 3251.1 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
1.42749

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)
N1 0.000 0.000 0.401
B2 0.000 0.000 -0.841
H3 0.000 0.000 1.397

Atom - Atom Distances (Å)
  N1 B2 H3
N11.24200.9955
B21.24202.2375
H30.99552.2375

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 wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.520      
2 B 0.202      
3 H 0.318      


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 0.165 0.165
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.649 0.000 0.000
y 0.000 -12.649 0.000
z 0.000 0.000 -8.074
Traceless
 xyz
x -2.288 0.000 0.000
y 0.000 -2.288 0.000
z 0.000 0.000 4.575
Polar
3z2-r29.150
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 2.239 0.000 0.000
y 0.000 2.239 0.000
z 0.000 0.000 3.927


<r2> (average value of r2) Å2
<r2> 13.558
(<r2>)1/2 3.682