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

using model chemistry: wB97X-D/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-80.114698
Energy at 298.15K-80.114563
HF Energy-80.114698
Nuclear repulsion energy19.923960
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/cc-pVTZ
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 3888 3717 193.30      
2 Σ 1921 1837 53.60      
3 Π 476 455 111.63      
3 Π 476 455 111.63      

Unscaled Zero Point Vibrational Energy (zpe) 3380.6 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 3231.9 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/cc-pVTZ
B
1.44322

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.399
B2 0.000 0.000 -0.836
H3 0.000 0.000 1.390

Atom - Atom Distances (Å)
  N1 B2 H3
N11.23470.9918
B21.23472.2265
H30.99182.2265

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/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.193      
2 B -0.021      
3 H 0.213      


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 0.331 0.331
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.420 0.000 0.000
y 0.000 -12.420 0.000
z 0.000 0.000 -8.188
Traceless
 xyz
x -2.116 0.000 0.000
y 0.000 -2.116 0.000
z 0.000 0.000 4.232
Polar
3z2-r28.464
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 2.545 0.000 0.000
y 0.000 2.545 0.000
z 0.000 0.000 3.731


<r2> (average value of r2) Å2
<r2> 13.417
(<r2>)1/2 3.663