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

using model chemistry: mPW1PW91/3-21G*

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 mPW1PW91/3-21G*
 hartrees
Energy at 0K-79.649062
Energy at 298.15K-79.649068
Nuclear repulsion energy19.704273
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 mPW1PW91/3-21G*
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 3826 3633 177.01      
2 Σ 1897 1801 18.12      
3 Π 579 550 146.12      
3 Π 579 550 146.12      

Unscaled Zero Point Vibrational Energy (zpe) 3440.1 cm-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 3266.7 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 mPW1PW91/3-21G*
B
1.41022

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.404
B2 0.000 0.000 -0.846
H3 0.000 0.000 1.402

Atom - Atom Distances (Å)
  N1 B2 H3
N11.25000.9982
B21.25002.2482
H30.99822.2482

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 mPW1PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.611      
2 B 0.265      
3 H 0.346      


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 0.774 0.774
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.134 0.000 0.000
y 0.000 -12.134 0.000
z 0.000 0.000 -8.333
Traceless
 xyz
x -1.900 0.000 0.000
y 0.000 -1.900 0.000
z 0.000 0.000 3.801
Polar
3z2-r27.602
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 1.522 0.000 0.000
y 0.000 1.522 0.000
z 0.000 0.000 3.171


<r2> (average value of r2) Å2
<r2> 13.475
(<r2>)1/2 3.671