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All results from a given calculation for HBNH (Boranimine)

using model chemistry: PBE1PBE/3-21G

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 PBE1PBE/3-21G
 hartrees
Energy at 0K-80.252920
Energy at 298.15K-80.254352
HF Energy-80.252920
Nuclear repulsion energy23.681324
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 PBE1PBE/3-21G
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 3838 3686 190.90      
2 Σ 2940 2823 6.84      
3 Σ 1840 1768 19.49      
4 Π 777 746 0.40      
4 Π 777 746 0.40      
5 Π 606 582 159.94      
5 Π 606 582 159.94      

Unscaled Zero Point Vibrational Energy (zpe) 5692.1 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 5466.7 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 PBE1PBE/3-21G
B
1.08592

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.700
N2 0.000 0.000 0.547
H3 0.000 0.000 -1.872
H4 0.000 0.000 1.545

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24741.17192.2455
N21.24742.41930.9982
H31.17192.41933.4174
H42.24550.99823.4174

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 PBE1PBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.221      
2 N -0.635      
3 H 0.076      
4 H 0.338      


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 0.555 0.555
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.798 0.000 0.000
y 0.000 -12.798 0.000
z 0.000 0.000 -8.089
Traceless
 xyz
x -2.355 0.000 0.000
y 0.000 -2.355 0.000
z 0.000 0.000 4.709
Polar
3z2-r29.419
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 1.261 0.000 0.000
y 0.000 1.261 0.000
z 0.000 0.000 3.641


<r2> (average value of r2) Å2
<r2> 17.453
(<r2>)1/2 4.178