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All results from a given calculation for HBNH (Boranimine)

using model chemistry: PBEPBEultrafine/TZVP

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 PBEPBEultrafine/TZVP
 hartrees
Energy at 0K-80.719251
Energy at 298.15K-80.720377
HF Energy-80.719251
Nuclear repulsion energy23.692727
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 PBEPBEultrafine/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 3803 3760 194.44      
2 Σ 2831 2798 9.16      
3 Σ 1790 1770 38.35      
4 Π 712 704 2.40      
4 Π 712 704 2.40      
5 Π 430 425 133.14      
5 Π 430 425 133.14      

Unscaled Zero Point Vibrational Energy (zpe) 5354.4 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 5293.3 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 PBEPBEultrafine/TZVP
B
1.08735

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.699
N2 0.000 0.000 0.546
H3 0.000 0.000 -1.876
H4 0.000 0.000 1.546

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24511.17672.2446
N21.24512.42180.9995
H31.17672.42183.4213
H42.24460.99953.4213

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 PBEPBEultrafine/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.149      
2 N -0.357      
3 H -0.000      
4 H 0.208      


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 0.163 0.163
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.279 0.000 0.000
y 0.000 -13.279 0.000
z 0.000 0.000 -8.052
Traceless
 xyz
x -2.613 0.000 0.000
y 0.000 -2.613 0.000
z 0.000 0.000 5.227
Polar
3z2-r210.454
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 2.051 0.000 0.000
y 0.000 2.051 0.000
z 0.000 0.000 4.367


<r2> (average value of r2) Å2
<r2> 17.643
(<r2>)1/2 4.200