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All results from a given calculation for HBNH (Boranimine)

using model chemistry: B2PLYP/TZVP

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 B2PLYP/TZVP
 hartrees
Energy at 0K-80.751828
Energy at 298.15K-80.753027
HF Energy-80.663045
Nuclear repulsion energy23.836276
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 B2PLYP/TZVP
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 3897 3720 209.06      
2 Σ 2914 2781 10.44      
3 Σ 1820 1737 35.88      
4 Π 747 713 0.61      
4 Π 747 713 0.61      
5 Π 455 435 147.76      
5 Π 455 435 147.76      

Unscaled Zero Point Vibrational Energy (zpe) 5518.2 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 5266.6 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 B2PLYP/TZVP
B
1.10015

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.696
N2 0.000 0.000 0.543
H3 0.000 0.000 -1.861
H4 0.000 0.000 1.535

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23901.16582.2306
N21.23902.40480.9916
H31.16582.40483.3963
H42.23060.99163.3963

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 B2PLYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.192      
2 N -0.380      
3 H -0.022      
4 H 0.211      


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 0.102 0.102
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.243 0.000 0.000
y 0.000 -13.243 0.000
z 0.000 0.000 -8.180
Traceless
 xyz
x -2.531 0.000 0.000
y 0.000 -2.531 0.000
z 0.000 0.000 5.063
Polar
3z2-r210.126
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 1.958 0.000 0.000
y 0.000 1.958 0.000
z 0.000 0.000 4.262


<r2> (average value of r2) Å2
<r2> 17.524
(<r2>)1/2 4.186