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

using model chemistry: mPW1PW91/6-311G*

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 mPW1PW91/6-311G*
 hartrees
Energy at 0K-80.108303
Energy at 298.15K-80.108115
Nuclear repulsion energy19.911068
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 mPW1PW91/6-311G*
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 3902 3724 162.94      
2 Σ 1921 1834 45.12      
3 Π 447 426 140.22      
3 Π 447 426 140.22      

Unscaled Zero Point Vibrational Energy (zpe) 3358.2 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 3205.0 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 mPW1PW91/6-311G*
B
1.44150

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G*

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 -0.837
H3 0.000 0.000 1.391

Atom - Atom Distances (Å)
  N1 B2 H3
N11.23550.9925
B21.23552.2279
H30.99252.2279

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 mPW1PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.535      
2 B 0.181      
3 H 0.355      


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 0.503 0.503
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.367 0.000 0.000
y 0.000 -12.367 0.000
z 0.000 0.000 -7.976
Traceless
 xyz
x -2.196 0.000 0.000
y 0.000 -2.196 0.000
z 0.000 0.000 4.391
Polar
3z2-r28.782
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 2.052 0.000 0.000
y 0.000 2.052 0.000
z 0.000 0.000 3.473


<r2> (average value of r2) Å2
<r2> 13.359
(<r2>)1/2 3.655