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All results from a given calculation for HBNH (Boranimine)

using model chemistry: M06-2X/aug-cc-pVDZ

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 M06-2X/aug-cc-pVDZ
 hartrees
Energy at 0K-80.779711
Energy at 298.15K-80.781022
HF Energy-80.779711
Nuclear repulsion energy23.826089
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 M06-2X/aug-cc-pVDZ
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 3903 3903 220.68      
2 Σ 2900 2900 17.99      
3 Σ 1861 1861 67.22      
4 Π 753 753 0.47      
4 Π 753 753 0.47      
5 Π 522 522 118.92      
5 Π 522 522 118.92      

Unscaled Zero Point Vibrational Energy (zpe) 5607.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5607.2 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 M06-2X/aug-cc-pVDZ
B
1.10033

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.694
N2 0.000 0.000 0.542
H3 0.000 0.000 -1.867
H4 0.000 0.000 1.540

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23661.17252.2339
N21.23662.40910.9973
H31.17252.40913.4064
H42.23390.99733.4064

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 M06-2X/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.260      
2 N -0.013      
3 H 0.222      
4 H 0.052      


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 -0.092 0.092
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.263 0.000 0.000
y 0.000 -13.263 0.000
z 0.000 0.000 -7.970
Traceless
 xyz
x -2.646 0.000 0.000
y 0.000 -2.646 0.000
z 0.000 0.000 5.293
Polar
3z2-r210.586
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 2.781 0.000 0.000
y 0.000 2.781 0.000
z 0.000 0.000 4.414


<r2> (average value of r2) Å2
<r2> 17.506
(<r2>)1/2 4.184