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All results from a given calculation for HBNH (Boranimine)

using model chemistry: LSDA/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 LSDA/TZVP
 hartrees
Energy at 0K-80.356494
Energy at 298.15K-80.357702
HF Energy-80.356494
Nuclear repulsion energy23.782181
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 LSDA/TZVP
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 3797 3753 223.25      
2 Σ 2826 2793 5.07      
3 Σ 1815 1794 39.36      
4 Π 706 697 1.62      
4 Π 706 697 1.62      
5 Π 481 476 142.46      
5 Π 481 476 142.46      

Unscaled Zero Point Vibrational Energy (zpe) 5405.6 cm-1
Scaled (by 0.9884) Zero Point Vibrational Energy (zpe) 5342.9 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 LSDA/TZVP
B
1.09674

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

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 0.543
H3 0.000 0.000 -1.873
H4 0.000 0.000 1.544

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23731.17892.2388
N21.23732.41611.0015
H31.17892.41613.4177
H42.23881.00153.4177

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 LSDA/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.137      
2 N -0.368      
3 H 0.002      
4 H 0.228      


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 0.181 0.181
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.316 0.000 0.000
y 0.000 -13.316 0.000
z 0.000 0.000 -7.915
Traceless
 xyz
x -2.701 0.000 0.000
y 0.000 -2.701 0.000
z 0.000 0.000 5.401
Polar
3z2-r210.803
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 2.034 0.000 0.000
y 0.000 2.034 0.000
z 0.000 0.000 4.334


<r2> (average value of r2) Å2
<r2> 17.561
(<r2>)1/2 4.191