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

using model chemistry: ROHF/3-21G

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 ROHF/3-21G
 hartrees
Energy at 0K-79.203784
Energy at 298.15K-79.203913
Nuclear repulsion energy19.964804
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 ROHF/3-21G
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 4038 3663 219.44      
2 Σ 2016 1828 50.67      
3 Π 689 625 201.92      
3 Π 689 625 201.92      

Unscaled Zero Point Vibrational Energy (zpe) 3715.9 cm-1
Scaled (by 0.907) Zero Point Vibrational Energy (zpe) 3370.4 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 ROHF/3-21G
B
1.44698

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/3-21G

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 -0.835
H3 0.000 0.000 1.382

Atom - Atom Distances (Å)
  N1 B2 H3
N11.23450.9828
B21.23452.2174
H30.98282.2174

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 ROHF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.751      
2 B 0.380      
3 H 0.371      


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 0.307 0.307
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.158 0.000 0.000
y 0.000 -12.158 0.000
z 0.000 0.000 -8.390
Traceless
 xyz
x -1.884 0.000 0.000
y 0.000 -1.884 0.000
z 0.000 0.000 3.768
Polar
3z2-r27.536
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 13.323
(<r2>)1/2 3.650