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All results from a given calculation for HBNH (Boranimine)

using model chemistry: wB97X-D/cc-pVQZ

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 wB97X-D/cc-pVQZ
 hartrees
Energy at 0K-80.810547
Energy at 298.15K-80.811812
HF Energy-80.810547
Nuclear repulsion energy 
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 wB97X-D/cc-pVQZ
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 3898 3898 201.68      
2 Σ 2882 2882 18.72      
3 Σ 1858 1858 58.26      
4 Π 741 741 0.05      
4 Π 741 741 0.05      
5 Π 500 500 123.71      
5 Π 500 500 123.71      

Unscaled Zero Point Vibrational Energy (zpe) 5559.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5559.9 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 wB97X-D/cc-pVQZ
B
1.11101

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.690
N2 0.000 0.000 0.540
H3 0.000 0.000 -1.860
H4 0.000 0.000 1.530

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23061.16942.2203
N21.23062.40000.9898
H31.16942.40003.3897
H42.22030.98983.3897

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 wB97X-D/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.345      
2 N -0.362      
3 H -0.134      
4 H 0.151      


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 -0.038 0.038
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.084 0.000 0.000
y 0.000 -13.084 0.000
z 0.000 0.000 -7.979
Traceless
 xyz
x -2.553 0.000 0.000
y 0.000 -2.553 0.000
z 0.000 0.000 5.105
Polar
3z2-r210.211
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 2.614 0.000 0.000
y 0.000 2.614 0.000
z 0.000 0.000 4.293


<r2> (average value of r2) Å2
<r2> 17.335
(<r2>)1/2 4.163