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All results from a given calculation for HBNH (Boranimine)

using model chemistry: B2PLYP/6-311+G(3df,2p)

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 B2PLYP/6-311+G(3df,2p)
 hartrees
Energy at 0K-80.765923
Energy at 298.15K-80.767173
HF Energy-80.664701
Nuclear repulsion energy23.866799
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 B2PLYP/6-311+G(3df,2p)
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 3885 3885 197.42      
2 Σ 2902 2902 11.94      
3 Σ 1821 1821 43.70      
4 Π 748 748 0.50      
4 Π 748 748 0.50      
5 Π 486 486 118.82      
5 Π 486 486 118.82      

Unscaled Zero Point Vibrational Energy (zpe) 5537.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5537.9 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 B2PLYP/6-311+G(3df,2p)
B
1.10329

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.694
N2 0.000 0.000 0.542
H3 0.000 0.000 -1.859
H4 0.000 0.000 1.534

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23691.16442.2287
N21.23692.40130.9918
H31.16442.40133.3930
H42.22870.99183.3930

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 B2PLYP/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.151      
2 N -0.667      
3 H 0.249      
4 H 0.266      


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 -0.011 0.011
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.299 0.000 0.000
y 0.000 -13.299 0.000
z 0.000 0.000 -8.259
Traceless
 xyz
x -2.520 0.000 0.000
y 0.000 -2.520 0.000
z 0.000 0.000 5.040
Polar
3z2-r210.080
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 2.799 0.000 0.000
y 0.000 2.799 0.000
z 0.000 0.000 4.501


<r2> (average value of r2) Å2
<r2> 17.537
(<r2>)1/2 4.188