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All results from a given calculation for HBNH (Boranimine)

using model chemistry: PBE1PBE/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-80.698839
Energy at 298.15K-80.700041
HF Energy-80.698839
Nuclear repulsion energy23.762407
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/cc-pVDZ
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 3897 3747 218.87      
2 Σ 2894 2783 13.11      
3 Σ 1851 1780 44.92      
4 Π 736 708 2.05      
4 Π 736 708 2.05      
5 Π 463 445 108.23      
5 Π 463 445 108.23      

Unscaled Zero Point Vibrational Energy (zpe) 5520.1 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 5307.6 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/cc-pVDZ
B
1.09385

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.695
N2 0.000 0.000 0.544
H3 0.000 0.000 -1.875
H4 0.000 0.000 1.542

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23991.18002.2372
N21.23992.41990.9972
H31.18002.41993.4171
H42.23720.99723.4171

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/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.077      
2 N -0.056      
3 H 0.020      
4 H 0.113      


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 0.293 0.293
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.871 0.000 0.000
y 0.000 -12.871 0.000
z 0.000 0.000 -7.789
Traceless
 xyz
x -2.541 0.000 0.000
y 0.000 -2.541 0.000
z 0.000 0.000 5.082
Polar
3z2-r210.165
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 1.814 0.000 0.000
y 0.000 1.814 0.000
z 0.000 0.000 3.953


<r2> (average value of r2) Å2
<r2> 17.369
(<r2>)1/2 4.168