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All results from a given calculation for HBNH (Boranimine)

using model chemistry: SVWN/aug-cc-pVDZ

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 SVWN/aug-cc-pVDZ
 hartrees
Energy at 0K-80.333160
Energy at 298.15K-80.334347
HF Energy-80.333160
Nuclear repulsion energy23.681921
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 SVWN/aug-cc-pVDZ
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 3770 3742 206.77      
2 Σ 2825 2803 5.82      
3 Σ 1802 1788 47.84      
4 Π 700 695 2.68      
4 Π 700 695 2.68      
5 Π 470 466 111.84      
5 Π 470 466 111.84      

Unscaled Zero Point Vibrational Energy (zpe) 5368.6 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 5327.8 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 SVWN/aug-cc-pVDZ
B
1.08776

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.697
N2 0.000 0.000 0.545
H3 0.000 0.000 -1.882
H4 0.000 0.000 1.552

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24181.18522.2489
N21.24182.42701.0070
H31.18522.42703.4341
H42.24891.00703.4341

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 SVWN/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.491      
2 N 0.099      
3 H 0.303      
4 H 0.089      


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 0.112 0.112
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.417 0.000 0.000
y 0.000 -13.417 0.000
z 0.000 0.000 -8.067
Traceless
 xyz
x -2.675 0.000 0.000
y 0.000 -2.675 0.000
z 0.000 0.000 5.349
Polar
3z2-r210.699
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 2.939 0.000 0.000
y 0.000 2.939 0.000
z 0.000 0.000 4.668


<r2> (average value of r2) Å2
<r2> 17.724
(<r2>)1/2 4.210