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All results from a given calculation for HBNH (Boranimine)

using model chemistry: HSEh1PBE/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at HSEh1PBE/STO-3G
 hartrees
Energy at 0K-79.663303
Energy at 298.15K-79.664630
HF Energy-79.663303
Nuclear repulsion energy23.956633
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 HSEh1PBE/STO-3G
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 3993 3526 172.47      
2 Σ 3271 2888 18.66      
3 Σ 2062 1821 15.45      
4 Π 816 720 2.72      
4 Π 816 720 2.72      
5 Π 608 537 94.68      
5 Π 608 537 94.68      

Unscaled Zero Point Vibrational Energy (zpe) 6085.9 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 5374.4 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 HSEh1PBE/STO-3G
B
1.11917

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.689
N2 0.000 0.000 0.533
H3 0.000 0.000 -1.843
H4 0.000 0.000 1.559

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.22161.15362.2480
N21.22162.37521.0264
H31.15362.37523.4016
H42.24801.02643.4016

picture of Boranimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H4 180.000 N2 B1 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.200      
2 N -0.417      
3 H -0.010      
4 H 0.227      


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 0.781 0.781
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.213 0.000 0.000
y 0.000 -11.213 0.000
z 0.000 0.000 -8.021
Traceless
 xyz
x -1.596 0.000 0.000
y 0.000 -1.596 0.000
z 0.000 0.000 3.192
Polar
3z2-r26.383
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 0.413 0.000 0.000
y 0.000 0.413 0.000
z 0.000 0.000 2.535


<r2> (average value of r2) Å2
<r2> 16.524
(<r2>)1/2 4.065