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All results from a given calculation for HBNH (Boranimine)

using model chemistry: PBEPBE/3-21G*

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 PBEPBE/3-21G*
 hartrees
Energy at 0K-80.245883
Energy at 298.15K-80.247206
HF Energy-80.245883
Nuclear repulsion energy23.490857
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 PBEPBE/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 3717 3544 163.12      
2 Σ 2873 2740 4.01      
3 Σ 1784 1701 12.97      
4 Π 746 712 3.47      
4 Π 746 712 3.47      
5 Π 543 517 134.55      
5 Π 543 517 134.55      

Unscaled Zero Point Vibrational Energy (zpe) 5476.1 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 5221.5 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 PBEPBE/3-21G*
B
1.06873

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.706
N2 0.000 0.000 0.551
H3 0.000 0.000 -1.886
H4 0.000 0.000 1.559

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.25761.17942.2648
N21.25762.43691.0073
H31.17942.43693.4442
H42.26481.00733.4442

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 PBEPBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.166      
2 N -0.571      
3 H 0.085      
4 H 0.319      


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 0.722 0.722
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.851 0.000 0.000
y 0.000 -12.851 0.000
z 0.000 0.000 -8.084
Traceless
 xyz
x -2.384 0.000 0.000
y 0.000 -2.384 0.000
z 0.000 0.000 4.768
Polar
3z2-r29.535
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 1.306 0.000 0.000
y 0.000 1.306 0.000
z 0.000 0.000 3.729


<r2> (average value of r2) Å2
<r2> 17.640
(<r2>)1/2 4.200