return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B3LYP/6-31G

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 B3LYP/6-31G
 hartrees
Energy at 0K-80.098074
Energy at 298.15K-80.098068
Nuclear repulsion energy19.764931
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 B3LYP/6-31G
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 3890 3742 155.34      
2 Σ 1893 1821 33.73      
3 Π 569 548 153.30      
3 Π 569 548 153.30      

Unscaled Zero Point Vibrational Energy (zpe) 3460.5 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 3329.0 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 B3LYP/6-31G
B
1.41882

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.403
B2 0.000 0.000 -0.843
H3 0.000 0.000 1.398

Atom - Atom Distances (Å)
  N1 B2 H3
N11.24630.9948
B21.24632.2411
H30.99482.2411

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 B3LYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.523      
2 B 0.195      
3 H 0.328      


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 0.468 0.468
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.976 0.000 0.000
y 0.000 -11.976 0.000
z 0.000 0.000 -8.080
Traceless
 xyz
x -1.948 0.000 0.000
y 0.000 -1.948 0.000
z 0.000 0.000 3.896
Polar
3z2-r27.793
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 1.568 0.000 0.000
y 0.000 1.568 0.000
z 0.000 0.000 3.351


<r2> (average value of r2) Å2
<r2> 13.315
(<r2>)1/2 3.649