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All results from a given calculation for HBNH (Boranimine)

using model chemistry: TPSSh/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 TPSSh/6-31G*
 hartrees
Energy at 0K-80.799985
Energy at 298.15K-80.801182
HF Energy-80.799985
Nuclear repulsion energy23.768064
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 TPSSh/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 3880 3723 167.33      
2 Σ 2928 2809 19.27      
3 Σ 1843 1768 41.03      
4 Π 747 717 2.50      
4 Π 747 717 2.50      
5 Π 463 445 121.86      
5 Π 463 445 121.86      

Unscaled Zero Point Vibrational Energy (zpe) 5535.6 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 5310.8 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 TPSSh/6-31G*
B
1.09419

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/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 -1.868
H4 0.000 0.000 1.541

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24171.17112.2376
N21.24172.41280.9959
H31.17112.41283.4087
H42.23760.99593.4087

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 TPSSh/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.131      
2 N -0.501      
3 H 0.034      
4 H 0.336      


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 0.275 0.275
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.527 0.000 0.000
y 0.000 1.527 0.000
z 0.000 0.000 3.895


<r2> (average value of r2) Å2
<r2> 17.222
(<r2>)1/2 4.150