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

using model chemistry: B1B95/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at B1B95/cc-pVTZ
 hartrees
Energy at 0K-25.913266
Energy at 298.15K-25.913126
HF Energy-25.913266
Nuclear repulsion energy4.704825
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 B1B95/cc-pVTZ
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 2582 2472 10.79      
2 A1 994 951 9.65      
3 B2 2749 2631 102.05      

Unscaled Zero Point Vibrational Energy (zpe) 3162.7 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 3027.0 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 B1B95/cc-pVTZ
ABC
37.78306 7.28973 6.11074

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.146
H2 0.000 1.071 -0.366
H3 0.000 -1.071 -0.366

Atom - Atom Distances (Å)
  B1 H2 H3
B11.18711.1871
H21.18712.1422
H31.18712.1422

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 128.926
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.113      
2 H 0.057      
3 H 0.057      


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 -0.466 0.466
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.696 0.000 0.000
y 0.000 -8.313 0.000
z 0.000 0.000 -9.430
Traceless
 xyz
x 2.175 0.000 0.000
y 0.000 -0.250 0.000
z 0.000 0.000 -1.925
Polar
3z2-r2-3.850
x2-y21.616
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.456 0.000 0.000
y 0.000 2.912 0.000
z 0.000 0.000 2.365


<r2> (average value of r2) Å2
<r2> 7.757
(<r2>)1/2 2.785