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All results from a given calculation for HBNH (Boranimine)

using model chemistry: B3LYPultrafine/3-21G

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 B3LYPultrafine/3-21G
 hartrees
Energy at 0K-80.363389
Energy at 298.15K-80.364802
HF Energy-80.363389
Nuclear repulsion energy23.686219
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 B3LYPultrafine/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 3802 3669 174.84      
2 Σ 2945 2841 6.26      
3 Σ 1833 1769 18.35      
4 Π 775 748 0.44      
4 Π 775 748 0.44      
5 Π 592 571 149.91      
5 Π 592 571 149.91      

Unscaled Zero Point Vibrational Energy (zpe) 5657.3 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 5458.7 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 B3LYPultrafine/3-21G
B
1.08657

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.701
N2 0.000 0.000 0.547
H3 0.000 0.000 -1.869
H4 0.000 0.000 1.546

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24741.16862.2463
N21.24742.41600.9989
H31.16862.41603.4149
H42.24630.99893.4149

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 B3LYPultrafine/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.203      
2 N -0.593      
3 H 0.072      
4 H 0.317      


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 0.600 0.600
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.759 0.000 0.000
y 0.000 -12.759 0.000
z 0.000 0.000 -8.219
Traceless
 xyz
x -2.270 0.000 0.000
y 0.000 -2.270 0.000
z 0.000 0.000 4.540
Polar
3z2-r29.079
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 1.253 0.000 0.000
y 0.000 1.253 0.000
z 0.000 0.000 3.648


<r2> (average value of r2) Å2
<r2> 17.454
(<r2>)1/2 4.178