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

using model chemistry: B1B95/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 B1B95/cc-pVTZ
 hartrees
Energy at 0K-80.108864
Energy at 298.15K-80.108723
Nuclear repulsion energy19.938319
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 B1B95/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 3877 3711 187.38      
2 Σ 1913 1831 45.53      
3 Π 472 452 103.80      
3 Π 472 452 103.80      

Unscaled Zero Point Vibrational Energy (zpe) 3367.0 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 3222.6 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 B1B95/cc-pVTZ
B
1.44541

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.398
B2 0.000 0.000 -0.836
H3 0.000 0.000 1.389

Atom - Atom Distances (Å)
  N1 B2 H3
N11.23380.9910
B21.23382.2248
H30.99102.2248

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 B1B95/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.212      
2 B -0.010      
3 H 0.221      


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 0.373 0.373
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.398 0.000 0.000
y 0.000 -12.398 0.000
z 0.000 0.000 -8.274
Traceless
 xyz
x -2.062 0.000 0.000
y 0.000 -2.062 0.000
z 0.000 0.000 4.124
Polar
3z2-r28.248
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 2.536 0.000 0.000
y 0.000 2.536 0.000
z 0.000 0.000 3.728


<r2> (average value of r2) Å2
<r2> 13.416
(<r2>)1/2 3.663