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All results from a given calculation for HBNH (Boranimine)

using model chemistry: PBEPBE/6-311+G(3df,2p)

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 PBEPBE/6-311+G(3df,2p)
 hartrees
Energy at 0K-80.720392
Energy at 298.15K-80.721544
HF Energy-80.720392
Nuclear repulsion energy23.724527
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 PBEPBE/6-311+G(3df,2p)
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 3796 3764 181.11      
2 Σ 2818 2795 10.64      
3 Σ 1793 1778 44.50      
4 Π 711 705 2.09      
4 Π 711 705 2.09      
5 Π 446 442 107.57      
5 Π 446 442 107.57      

Unscaled Zero Point Vibrational Energy (zpe) 5359.7 cm-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 5315.8 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 PBEPBE/6-311+G(3df,2p)
B
1.09055

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311+G(3df,2p)

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 0.545
H3 0.000 0.000 -1.873
H4 0.000 0.000 1.545

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24291.17572.2424
N21.24292.41860.9995
H31.17572.41863.4182
H42.24240.99953.4182

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 PBEPBE/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.208      
2 N -0.638      
3 H 0.188      
4 H 0.243      


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 0.066 0.066
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.325 0.000 0.000
y 0.000 -13.325 0.000
z 0.000 0.000 -8.238
Traceless
 xyz
x -2.544 0.000 0.000
y 0.000 -2.544 0.000
z 0.000 0.000 5.087
Polar
3z2-r210.174
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 2.920 0.000 0.000
y 0.000 2.920 0.000
z 0.000 0.000 4.650


<r2> (average value of r2) Å2
<r2> 17.674
(<r2>)1/2 4.204