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All results from a given calculation for HBNH (Boranimine)

using model chemistry: B3LYP/aug-cc-pVQZ

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 B3LYP/aug-cc-pVQZ
 hartrees
Energy at 0K-80.848479
Energy at 298.15K-80.849712
HF Energy-80.848479
Nuclear repulsion energy23.929653
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 B3LYP/aug-cc-pVQZ
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 3867 3747 196.42      
2 Σ 2885 2796 15.90      
3 Σ 1842 1784 58.04      
4 Π 747 724 0.15      
4 Π 747 724 0.15      
5 Π 476 461 117.32      
5 Π 476 461 117.32      

Unscaled Zero Point Vibrational Energy (zpe) 5519.8 cm-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 5348.2 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 B3LYP/aug-cc-pVQZ
B
1.10948

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.692
N2 0.000 0.000 0.541
H3 0.000 0.000 -1.857
H4 0.000 0.000 1.532

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23231.16532.2232
N21.23232.39760.9909
H31.16532.39763.3885
H42.22320.99093.3885

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 B3LYP/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.338      
2 N -0.281      
3 H -0.212      
4 H 0.154      


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 -0.061 0.061
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.236 0.000 0.000
y 0.000 -13.236 0.000
z 0.000 0.000 -8.284
Traceless
 xyz
x -2.476 0.000 0.000
y 0.000 -2.476 0.000
z 0.000 0.000 4.952
Polar
3z2-r29.904
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 2.917 0.000 0.000
y 0.000 2.917 0.000
z 0.000 0.000 4.498


<r2> (average value of r2) Å2
<r2> 17.468
(<r2>)1/2 4.179