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All results from a given calculation for HBNH (Boranimine)

using model chemistry: B97D3/STO-3G

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 B97D3/STO-3G
 hartrees
Energy at 0K-79.722679
Energy at 298.15K-79.723824
HF Energy-79.722679
Nuclear repulsion energy23.725061
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 B97D3/STO-3G
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 3853 3853 147.39      
2 Σ 3169 3169 14.80      
3 Σ 1976 1976 12.26      
4 Π 768 768 1.10      
4 Π 768 768 1.10      
5 Π 503 503 89.44      
5 Π 503 503 89.44      

Unscaled Zero Point Vibrational Energy (zpe) 5770.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5770.7 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 B97D3/STO-3G
B
1.09725

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/STO-3G

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 0.538
H3 0.000 0.000 -1.858
H4 0.000 0.000 1.572

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23481.16142.2690
N21.23482.39621.0342
H31.16142.39623.4304
H42.26901.03423.4304

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 B97D3/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.213      
2 N -0.411      
3 H -0.021      
4 H 0.220      


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 0.795 0.795
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.228 0.000 0.000
y 0.000 -11.228 0.000
z 0.000 0.000 -8.123
Traceless
 xyz
x -1.553 0.000 0.000
y 0.000 -1.553 0.000
z 0.000 0.000 3.106
Polar
3z2-r26.211
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 0.432 0.000 0.000
y 0.000 0.432 0.000
z 0.000 0.000 2.602


<r2> (average value of r2) Å2
<r2> 16.745
(<r2>)1/2 4.092