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All results from a given calculation for HBNH (Boranimine)

using model chemistry: PBE1PBE/6-31G(2df,p)

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 PBE1PBE/6-31G(2df,p)
 hartrees
Energy at 0K-80.700530
Energy at 298.15K-80.701836
HF Energy-80.700530
Nuclear repulsion energy23.898256
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 PBE1PBE/6-31G(2df,p)
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 3948 3778 208.33      
2 Σ 2893 2768 10.03      
3 Σ 1865 1784 43.76      
4 Π 753 721 0.43      
4 Π 753 721 0.43      
5 Π 523 500 112.78      
5 Π 523 500 112.78      

Unscaled Zero Point Vibrational Energy (zpe) 5628.8 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 5386.7 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 PBE1PBE/6-31G(2df,p)
B
1.10607

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G(2df,p)

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 0.542
H3 0.000 0.000 -1.864
H4 0.000 0.000 1.532

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23371.17172.2237
N21.23372.40540.9900
H31.17172.40543.3954
H42.22370.99003.3954

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 PBE1PBE/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.196      
2 N -0.167      
3 H 0.049      
4 H 0.314      


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 0.199 0.199
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.625 0.000 0.000
y 0.000 -12.625 0.000
z 0.000 0.000 -7.695
Traceless
 xyz
x -2.465 0.000 0.000
y 0.000 -2.465 0.000
z 0.000 0.000 4.930
Polar
3z2-r29.860
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 1.899 0.000 0.000
y 0.000 1.899 0.000
z 0.000 0.000 3.901


<r2> (average value of r2) Å2
<r2> 17.127
(<r2>)1/2 4.138