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All results from a given calculation for HBNH (Boranimine)

using model chemistry: PBEPBEultrafine/6-311G*

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 PBEPBEultrafine/6-311G*
 hartrees
Energy at 0K-80.705720
Energy at 298.15K-80.706758
HF Energy-80.705720
Nuclear repulsion energy23.690626
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 PBEPBEultrafine/6-311G*
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 3793 3753 155.61      
2 Σ 2814 2784 11.64      
3 Σ 1794 1776 33.33      
4 Π 710 703 4.09      
4 Π 710 703 4.09      
5 Π 389 385 135.90      
5 Π 389 385 135.90      

Unscaled Zero Point Vibrational Energy (zpe) 5299.1 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 5244.0 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 PBEPBEultrafine/6-311G*
B
1.08741

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.698
N2 0.000 0.000 0.546
H3 0.000 0.000 -1.877
H4 0.000 0.000 1.547

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24451.17832.2454
N21.24452.42281.0009
H31.17832.42283.4237
H42.24541.00093.4237

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 PBEPBEultrafine/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.089      
2 N -0.530      
3 H 0.104      
4 H 0.338      


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 0.379 0.379
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.131 0.000 0.000
y 0.000 -13.131 0.000
z 0.000 0.000 -7.861
Traceless
 xyz
x -2.635 0.000 0.000
y 0.000 -2.635 0.000
z 0.000 0.000 5.270
Polar
3z2-r210.540
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 1.902 0.000 0.000
y 0.000 1.902 0.000
z 0.000 0.000 4.098


<r2> (average value of r2) Å2
<r2> 17.546
(<r2>)1/2 4.189