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All results from a given calculation for HBNH (Boranimine)

using model chemistry: B3PW91/STO-3G

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 B3PW91/STO-3G
 hartrees
Energy at 0K-79.725534
Energy at 298.15K-79.726837
HF Energy-79.725534
Nuclear repulsion energy23.910009
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 B3PW91/STO-3G
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 3960 3504 165.38      
2 Σ 3250 2876 18.37      
3 Σ 2043 1808 14.86      
4 Π 807 714 2.36      
4 Π 807 714 2.36      
5 Π 594 526 94.24      
5 Π 594 526 94.24      

Unscaled Zero Point Vibrational Energy (zpe) 6027.5 cm-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 5334.3 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 B3PW91/STO-3G
B
1.11480

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.690
N2 0.000 0.000 0.534
H3 0.000 0.000 -1.845
H4 0.000 0.000 1.562

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.22421.15482.2525
N21.22422.37901.0283
H31.15482.37903.4073
H42.25251.02833.4073

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 B3PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.202      
2 N -0.416      
3 H -0.012      
4 H 0.226      


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 0.791 0.791
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.216 0.000 0.000
y 0.000 -11.216 0.000
z 0.000 0.000 -8.026
Traceless
 xyz
x -1.595 0.000 0.000
y 0.000 -1.595 0.000
z 0.000 0.000 3.190
Polar
3z2-r26.380
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 0.416 0.000 0.000
y 0.000 0.416 0.000
z 0.000 0.000 2.548


<r2> (average value of r2) Å2
<r2> 16.564
(<r2>)1/2 4.070