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All results from a given calculation for HBNH (Boranimine)

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-80.700661
Energy at 298.15K-80.701769
HF Energy-80.700661
Nuclear repulsion energy23.606353
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/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 3780 3757 181.58      
2 Σ 2827 2810 9.91      
3 Σ 1780 1769 46.89      
4 Π 706 701 3.80      
4 Π 706 701 3.80      
5 Π 422 419 105.65      
5 Π 422 419 105.65      

Unscaled Zero Point Vibrational Energy (zpe) 5320.9 cm-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 5288.4 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/aug-cc-pVDZ
B
1.07974

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

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 0.548
H3 0.000 0.000 -1.883
H4 0.000 0.000 1.553

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24901.18182.2537
N21.24902.43081.0047
H31.18182.43083.4355
H42.25371.00473.4355

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/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.446      
2 N -0.011      
3 H 0.384      
4 H 0.074      


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 0.077 0.077
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.403 0.000 0.000
y 0.000 -13.403 0.000
z 0.000 0.000 -8.206
Traceless
 xyz
x -2.599 0.000 0.000
y 0.000 -2.599 0.000
z 0.000 0.000 5.197
Polar
3z2-r210.394
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 2.969 0.000 0.000
y 0.000 2.969 0.000
z 0.000 0.000 4.706


<r2> (average value of r2) Å2
<r2> 17.804
(<r2>)1/2 4.220