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All results from a given calculation for HBNH (Boranimine)

using model chemistry: wB97X-D/aug-cc-pVQZ

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 wB97X-D/aug-cc-pVQZ
 hartrees
Energy at 0K-80.810962
Energy at 298.15K-80.812225
HF Energy-80.810962
Nuclear repulsion energy 
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 wB97X-D/aug-cc-pVQZ
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 3898 3898 200.45      
2 Σ 2883 2883 20.35      
3 Σ 1856 1856 65.24      
4 Π 742 742 0.04      
4 Π 742 742 0.04      
5 Π 497 497 121.57      
5 Π 497 497 121.57      

Unscaled Zero Point Vibrational Energy (zpe) 5557.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5557.3 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 wB97X-D/aug-cc-pVQZ
B
1.11060

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.691
N2 0.000 0.000 0.540
H3 0.000 0.000 -1.860
H4 0.000 0.000 1.530

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23091.16942.2208
N21.23092.40020.9899
H31.16942.40023.3901
H42.22080.98993.3901

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 wB97X-D/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.182      
2 N -0.044      
3 H -0.235      
4 H 0.098      


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 -0.092 0.092
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.138 0.000 0.000
y 0.000 -13.138 0.000
z 0.000 0.000 -8.009
Traceless
 xyz
x -2.565 0.000 0.000
y 0.000 -2.565 0.000
z 0.000 0.000 5.129
Polar
3z2-r210.259
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 2.902 0.000 0.000
y 0.000 2.902 0.000
z 0.000 0.000 4.443


<r2> (average value of r2) Å2
<r2> 17.366
(<r2>)1/2 4.167