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All results from a given calculation for BH2 (boron dihydride)

using model chemistry: BLYP/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at BLYP/6-31G
 hartrees
Energy at 0K-25.902499
Energy at 298.15K-25.902356
HF Energy-25.902499
Nuclear repulsion energy4.652464
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 BLYP/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2531 2512 11.63      
2 A1 981 973 12.31      
3 B2 2696 2676 126.02      

Unscaled Zero Point Vibrational Energy (zpe) 3104.0 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 3080.4 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 BLYP/6-31G
ABC
36.02056 7.16775 5.97815

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.150
H2 0.000 1.080 -0.374
H3 0.000 -1.080 -0.374

Atom - Atom Distances (Å)
  B1 H2 H3
B11.20061.2006
H21.20062.1604
H31.20062.1604

picture of boron dihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 128.234
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.059      
2 H -0.029      
3 H -0.029      


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 -0.386 0.386
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.417 0.000 0.000
y 0.000 -8.105 0.000
z 0.000 0.000 -8.847
Traceless
 xyz
x 2.059 0.000 0.000
y 0.000 -0.473 0.000
z 0.000 0.000 -1.586
Polar
3z2-r2-3.173
x2-y21.688
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.747 0.000 0.000
y 0.000 2.495 0.000
z 0.000 0.000 1.448


<r2> (average value of r2) Å2
<r2> 7.591
(<r2>)1/2 2.755