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All results from a given calculation for HBNH (Boranimine)

using model chemistry: wB97X-D/6-31G

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 wB97X-D/6-31G
 hartrees
Energy at 0K-80.752508
Energy at 298.15K-80.753941
HF Energy-80.752508
Nuclear repulsion energy 
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 wB97X-D/6-31G
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 3948 181.09      
2 Σ 2944 2944 20.15      
3 Σ 1849 1849 41.77      
4 Π 754 754 0.06      
4 Π 754 754 0.06      
5 Π 626 626 187.30      
5 Π 626 626 187.30      

Unscaled Zero Point Vibrational Energy (zpe) 5750.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5750.2 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 wB97X-D/6-31G
B
1.09594

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.697
N2 0.000 0.000 0.545
H3 0.000 0.000 -1.865
H4 0.000 0.000 1.537

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24161.16772.2340
N21.24162.40930.9924
H31.16772.40933.4017
H42.23400.99243.4017

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 wB97X-D/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.181      
2 N -0.577      
3 H 0.047      
4 H 0.348      


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 0.176 0.176
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.652 0.000 0.000
y 0.000 -12.652 0.000
z 0.000 0.000 -7.845
Traceless
 xyz
x -2.404 0.000 0.000
y 0.000 -2.404 0.000
z 0.000 0.000 4.808
Polar
3z2-r29.615
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 1.313 0.000 0.000
y 0.000 1.313 0.000
z 0.000 0.000 3.876


<r2> (average value of r2) Å2
<r2> 17.246
(<r2>)1/2 4.153