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All results from a given calculation for HBNH (Boranimine)

using model chemistry: wB97X-D/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-13.883761
Energy at 298.15K-13.885222
HF Energy-13.883761
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/CEP-121G
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 3896 3896 184.94      
2 Σ 2883 2883 13.57      
3 Σ 1816 1816 56.31      
4 Π 758 758 0.51      
4 Π 758 758 0.51      
5 Π 637 637 192.95      
5 Π 637 637 192.95      

Unscaled Zero Point Vibrational Energy (zpe) 5691.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5691.5 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/CEP-121G
B
1.08234

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-121G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.701
N2 0.000 0.000 0.548
H3 0.000 0.000 -1.876
H4 0.000 0.000 1.544

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24991.17462.2459
N21.24992.42450.9960
H31.17462.42453.4205
H42.24590.99603.4205

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/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.136      
2 N -0.332      
3 H 0.106      
4 H 0.362      


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 0.137 0.137
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.966 0.000 0.000
y 0.000 -12.966 0.000
z 0.000 0.000 -7.597
Traceless
 xyz
x -2.684 0.000 0.000
y 0.000 -2.684 0.000
z 0.000 0.000 5.368
Polar
3z2-r210.736
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 1.567 0.000 0.000
y 0.000 1.567 0.000
z 0.000 0.000 4.038


<r2> (average value of r2) Å2
<r2> 15.866
(<r2>)1/2 3.983