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All results from a given calculation for HBNH (Boranimine)

using model chemistry: B2PLYP/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 B2PLYP/3-21G
 hartrees
Energy at 0K-80.249267
Energy at 298.15K-80.250664
HF Energy-80.188695
Nuclear repulsion energy23.622305
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 B2PLYP/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 3808 3808 176.42      
2 Σ 2961 2961 4.67      
3 Σ 1803 1803 9.03      
4 Π 769 769 0.85      
4 Π 769 769 0.85      
5 Π 583 583 149.92      
5 Π 583 583 149.92      

Unscaled Zero Point Vibrational Energy (zpe) 5637.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5637.4 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 B2PLYP/3-21G
B
1.08001

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.704
N2 0.000 0.000 0.549
H3 0.000 0.000 -1.871
H4 0.000 0.000 1.547

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.25281.16732.2511
N21.25282.42000.9984
H31.16732.42003.4184
H42.25110.99843.4184

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 B2PLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.207      
2 N -0.594      
3 H 0.062      
4 H 0.325      


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 0.698 0.698
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.849 0.000 0.000
y 0.000 -12.849 0.000
z 0.000 0.000 -8.377
Traceless
 xyz
x -2.236 0.000 0.000
y 0.000 -2.236 0.000
z 0.000 0.000 4.473
Polar
3z2-r28.945
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 1.230 0.000 0.000
y 0.000 1.230 0.000
z 0.000 0.000 3.675


<r2> (average value of r2) Å2
<r2> 17.575
(<r2>)1/2 4.192