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All results from a given calculation for HBNH (Boranimine)

using model chemistry: BLYP/6-311G**

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 BLYP/6-311G**
 hartrees
Energy at 0K-80.800664
Energy at 298.15K-80.801739
HF Energy-80.800664
Nuclear repulsion energy23.727813
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 BLYP/6-311G**
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 3783 3768 177.70      
2 Σ 2836 2825 9.35      
3 Σ 1793 1786 32.85      
4 Π 718 715 2.48      
4 Π 718 715 2.48      
5 Π 400 399 121.42      
5 Π 400 399 121.42      

Unscaled Zero Point Vibrational Energy (zpe) 5324.1 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 5303.3 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 BLYP/6-311G**
B
1.09100

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G**

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 -1.869
H4 0.000 0.000 1.545

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24351.17062.2435
N21.24352.41411.0001
H31.17062.41413.4142
H42.24351.00013.4142

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 BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.132      
2 N -0.350      
3 H 0.009      
4 H 0.209      


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 0.336 0.336
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.098 0.000 0.000
y 0.000 -13.098 0.000
z 0.000 0.000 -8.228
Traceless
 xyz
x -2.435 0.000 0.000
y 0.000 -2.435 0.000
z 0.000 0.000 4.870
Polar
3z2-r29.740
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 1.919 0.000 0.000
y 0.000 1.919 0.000
z 0.000 0.000 4.166


<r2> (average value of r2) Å2
<r2> 17.566
(<r2>)1/2 4.191