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All results from a given calculation for HBNH (Boranimine)

using model chemistry: B1B95/cc-pVDZ

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 B1B95/cc-pVDZ
 hartrees
Energy at 0K-80.764246
Energy at 298.15K-80.765471
HF Energy-80.764246
Nuclear repulsion energy23.800571
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 B1B95/cc-pVDZ
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 3896 3745 214.71      
2 Σ 2898 2786 15.32      
3 Σ 1852 1780 44.54      
4 Π 736 707 1.93      
4 Π 736 707 1.93      
5 Π 477 458 107.41      
5 Π 477 458 107.41      

Unscaled Zero Point Vibrational Energy (zpe) 5535.8 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 5321.0 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 B1B95/cc-pVDZ
B
1.09744

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.695
N2 0.000 0.000 0.544
H3 0.000 0.000 -1.871
H4 0.000 0.000 1.539

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23821.17652.2341
N21.23822.41460.9959
H31.17652.41463.4105
H42.23410.99593.4105

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 B1B95/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.062      
2 N -0.049      
3 H 0.002      
4 H 0.109      


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 0.307 0.307
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.803 0.000 0.000
y 0.000 -12.803 0.000
z 0.000 0.000 -7.839
Traceless
 xyz
x -2.482 0.000 0.000
y 0.000 -2.482 0.000
z 0.000 0.000 4.963
Polar
3z2-r29.927
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 1.797 0.000 0.000
y 0.000 1.797 0.000
z 0.000 0.000 3.953


<r2> (average value of r2) Å2
<r2> 17.315
(<r2>)1/2 4.161