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All results from a given calculation for HBNH (Boranimine)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-80.721989
Energy at 298.15K-80.723122
HF Energy-80.721989
Nuclear repulsion energy23.711749
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-pVTZ
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 3785 3742 179.41      
2 Σ 2824 2792 10.75      
3 Σ 1790 1770 45.37      
4 Π 714 706 2.04      
4 Π 714 706 2.04      
5 Π 432 427 103.06      
5 Π 432 427 103.06      

Unscaled Zero Point Vibrational Energy (zpe) 5344.8 cm-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 5284.9 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-pVTZ
B
1.08917

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

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 -1.874
H4 0.000 0.000 1.545

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24401.17572.2431
N21.24402.41970.9991
H31.17572.41973.4188
H42.24310.99913.4188

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-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.070      
2 N -0.040      
3 H -0.077      
4 H 0.188      


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 0.059 0.059
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.327 0.000 0.000
y 0.000 -13.327 0.000
z 0.000 0.000 -8.233
Traceless
 xyz
x -2.547 0.000 0.000
y 0.000 -2.547 0.000
z 0.000 0.000 5.093
Polar
3z2-r210.187
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 3.023 0.000 0.000
y 0.000 3.023 0.000
z 0.000 0.000 4.684


<r2> (average value of r2) Å2
<r2> 17.684
(<r2>)1/2 4.205