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All results from a given calculation for HNB (hydrogen nitrogen boron)

using model chemistry: LSDA/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at LSDA/6-311G**
 hartrees
Energy at 0K-79.654331
Energy at 298.15K-79.654166
Nuclear repulsion energy19.834427
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/6-311G**
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 3782 3735 204.51      
2 Σ 1890 1867 32.56      
3 Π 459 453 115.56      
3 Π 459 453 115.56      

Unscaled Zero Point Vibrational Energy (zpe) 3294.4 cm-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 3253.9 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/6-311G**
B
1.43262

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.399
B2 0.000 0.000 -0.839
H3 0.000 0.000 1.402

Atom - Atom Distances (Å)
  N1 B2 H3
N11.23791.0033
B21.23792.2412
H31.00332.2412

picture of hydrogen nitrogen boron state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B2 N1 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.335      
2 B 0.103      
3 H 0.232      


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 0.635 0.635
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.487 0.000 0.000
y 0.000 -12.487 0.000
z 0.000 0.000 -8.272
Traceless
 xyz
x -2.107 0.000 0.000
y 0.000 -2.107 0.000
z 0.000 0.000 4.215
Polar
3z2-r28.429
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 2.190 0.000 0.000
y 0.000 2.190 0.000
z 0.000 0.000 3.607


<r2> (average value of r2) Å2
<r2> 13.521
(<r2>)1/2 3.677