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All results from a given calculation for HBNH (Boranimine)

using model chemistry: BLYP/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 BLYP/6-311+G(3df,2p)
 hartrees
Energy at 0K-80.809398
Energy at 298.15K-80.810547
HF Energy-80.809398
Nuclear repulsion energy23.748074
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/6-311+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 3774 3753 178.97      
2 Σ 2832 2817 12.40      
3 Σ 1789 1779 45.66      
4 Π 719 716 1.35      
4 Π 719 716 1.35      
5 Π 440 437 111.03      
5 Π 440 437 111.03      

Unscaled Zero Point Vibrational Energy (zpe) 5356.6 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 5327.1 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/6-311+G(3df,2p)
B
1.09284

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/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 -1.867
H4 0.000 0.000 1.544

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24251.16952.2416
N21.24252.41200.9991
H31.16952.41203.4111
H42.24160.99913.4111

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/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.155      
2 N -0.640      
3 H 0.215      
4 H 0.270      


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 0.042 0.042
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.384 0.000 0.000
y 0.000 -13.384 0.000
z 0.000 0.000 -8.467
Traceless
 xyz
x -2.459 0.000 0.000
y 0.000 -2.459 0.000
z 0.000 0.000 4.917
Polar
3z2-r29.834
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 2.939 0.000 0.000
y 0.000 2.939 0.000
z 0.000 0.000 4.669


<r2> (average value of r2) Å2
<r2> 17.717
(<r2>)1/2 4.209