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All results from a given calculation for HBNH (Boranimine)

using model chemistry: wB97X-D/SDD

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/SDD
 hartrees
Energy at 0K-80.765787
Energy at 298.15K-80.767261
HF Energy-80.765787
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/SDD
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 3955 3955 203.95      
2 Σ 2952 2952 18.26      
3 Σ 1839 1839 63.45      
4 Π 765 765 0.63      
4 Π 765 765 0.63      
5 Π 660 660 179.06      
5 Π 660 660 179.06      

Unscaled Zero Point Vibrational Energy (zpe) 5798.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5798.9 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/SDD
B
1.08209

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.703
N2 0.000 0.000 0.549
H3 0.000 0.000 -1.869
H4 0.000 0.000 1.544

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.25201.16572.2472
N21.25202.41770.9951
H31.16572.41773.4128
H42.24720.99513.4128

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/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.104      
2 N -0.401      
3 H 0.134      
4 H 0.371      


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 0.173 0.173
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.050 0.000 0.000
y 0.000 -13.050 0.000
z 0.000 0.000 -7.580
Traceless
 xyz
x -2.735 0.000 0.000
y 0.000 -2.735 0.000
z 0.000 0.000 5.470
Polar
3z2-r210.940
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 1.444 0.000 0.000
y 0.000 1.444 0.000
z 0.000 0.000 3.935


<r2> (average value of r2) Å2
<r2> 17.469
(<r2>)1/2 4.180