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All results from a given calculation for HBNH (Boranimine)

using model chemistry: PBE1PBE/6-311G**

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/6-311G**
 hartrees
Energy at 0K-80.717256
Energy at 298.15K-80.718470
HF Energy-80.717256
Nuclear repulsion energy23.882852
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/6-311G**
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 3914 3755 211.76      
2 Σ 2884 2767 11.63      
3 Σ 1855 1780 45.74      
4 Π 745 715 1.02      
4 Π 745 715 1.02      
5 Π 465 446 135.97      
5 Π 465 446 135.97      

Unscaled Zero Point Vibrational Energy (zpe) 5536.7 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 5311.9 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/6-311G**
B
1.10507

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.693
N2 0.000 0.000 0.542
H3 0.000 0.000 -1.863
H4 0.000 0.000 1.534

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23421.17062.2268
N21.23422.40490.9926
H31.17062.40493.3974
H42.22680.99263.3974

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/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.156      
2 N -0.413      
3 H 0.040      
4 H 0.217      


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 0.179 0.179
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.972 0.000 0.000
y 0.000 -12.972 0.000
z 0.000 0.000 -7.849
Traceless
 xyz
x -2.562 0.000 0.000
y 0.000 -2.562 0.000
z 0.000 0.000 5.123
Polar
3z2-r210.247
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 1.860 0.000 0.000
y 0.000 1.860 0.000
z 0.000 0.000 4.017


<r2> (average value of r2) Å2
<r2> 17.313
(<r2>)1/2 4.161