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All results from a given calculation for HBNH (Boranimine)

using model chemistry: HF/CEP-121G

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 HF/CEP-121G
 hartrees
Energy at 0K-13.511249
Energy at 298.15K-13.512847
HF Energy-13.511249
Nuclear repulsion energy12.458389
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 HF/CEP-121G
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 4100 3742 226.58      
2 Σ 2986 2724 32.44      
3 Σ 1902 1735 101.37      
4 Π 848 774 5.76      
4 Π 848 774 5.76      
5 Π 717 654 244.51      
5 Π 717 654 244.51      

Unscaled Zero Point Vibrational Energy (zpe) 6058.9 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 5528.7 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 HF/CEP-121G
B
1.10730

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.693
N2 0.000 0.000 0.543
H3 0.000 0.000 -1.858
H4 0.000 0.000 1.524

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23551.16562.2165
N21.23552.40110.9810
H31.16562.40113.3821
H42.21650.98103.3821

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 HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.009      
2 N -0.491      
3 H 0.094      
4 H 0.388      


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 -0.316 0.316
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.048 0.000 0.000
y 0.000 -13.048 0.000
z 0.000 0.000 -7.860
Traceless
 xyz
x -2.594 0.000 0.000
y 0.000 -2.594 0.000
z 0.000 0.000 5.188
Polar
3z2-r210.375
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 1.476 0.000 0.000
y 0.000 1.476 0.000
z 0.000 0.000 3.857


<r2> (average value of r2) Å2
<r2> 15.757
(<r2>)1/2 3.970