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

using model chemistry: HF/aug-cc-pVQZ

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 HF/aug-cc-pVQZ
 hartrees
Energy at 0K-79.686294
Energy at 298.15K-79.686279
Nuclear repulsion energy20.146465
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 HF/aug-cc-pVQZ
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 4076 3703 223.67      
2 Σ 1982 1800 51.61      
3 Π 558 507 142.31      
3 Π 558 507 142.31      

Unscaled Zero Point Vibrational Energy (zpe) 3586.8 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 3258.6 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 HF/aug-cc-pVQZ
B
1.47505

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.395
B2 0.000 0.000 -0.827
H3 0.000 0.000 1.373

Atom - Atom Distances (Å)
  N1 B2 H3
N11.22180.9787
B21.22182.2005
H30.97872.2005

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 HF/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.383      
2 B 0.167      
3 H 0.216      


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 0.046 0.046
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.547 0.000 0.000
y 0.000 -12.547 0.000
z 0.000 0.000 -8.212
Traceless
 xyz
x -2.168 0.000 0.000
y 0.000 -2.168 0.000
z 0.000 0.000 4.336
Polar
3z2-r28.671
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 2.749 0.000 0.000
y 0.000 2.749 0.000
z 0.000 0.000 3.942


<r2> (average value of r2) Å2
<r2> 13.331
(<r2>)1/2 3.651