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

using model chemistry: HF/cc-pVQZ

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 HF/cc-pVQZ
 hartrees
Energy at 0K-79.686013
Energy at 298.15K-79.685998
Nuclear repulsion energy20.150664
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 HF/cc-pVQZ
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 4077 3704 224.00      
2 Σ 1984 1802 45.08      
3 Π 558 507 144.84      
3 Π 558 507 144.84      

Unscaled Zero Point Vibrational Energy (zpe) 3588.4 cm-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 3259.7 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 HF/cc-pVQZ
B
1.47570

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.395
B2 0.000 0.000 -0.827
H3 0.000 0.000 1.373

Atom - Atom Distances (Å)
  N1 B2 H3
N11.22150.9786
B21.22152.2001
H30.97862.2001

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 HF/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.391      
2 B 0.223      
3 H 0.167      


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 0.090 0.090
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.500 0.000 0.000
y 0.000 -12.500 0.000
z 0.000 0.000 -8.199
Traceless
 xyz
x -2.151 0.000 0.000
y 0.000 -2.151 0.000
z 0.000 0.000 4.301
Polar
3z2-r28.602
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 2.515 0.000 0.000
y 0.000 2.515 0.000
z 0.000 0.000 3.818


<r2> (average value of r2) Å2
<r2> 13.307
(<r2>)1/2 3.648