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

using model chemistry: ROHF/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at ROHF/3-21G
 hartrees
Energy at 0K-25.601842
Energy at 298.15K-25.601720
HF Energy-25.601842
Nuclear repulsion energy4.713217
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 ROHF/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 A1 2716 2463 15.78      
2 A1 1112 1009 29.94      
3 B2 2860 2594 128.11      

Unscaled Zero Point Vibrational Energy (zpe) 3343.7 cm-1
Scaled (by 0.907) Zero Point Vibrational Energy (zpe) 3032.7 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 ROHF/3-21G
ABC
35.92034 7.40370 6.13847

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.150
H2 0.000 1.063 -0.375
H3 0.000 -1.063 -0.375

Atom - Atom Distances (Å)
  B1 H2 H3
B11.18541.1854
H21.18542.1257
H31.18542.1257

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 127.439
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.083      
2 H -0.042      
3 H -0.042      


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 -0.291 0.291
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.665 0.000 0.000
y 0.000 -8.818 -0.000
z 0.000 -0.000 -9.328
Traceless
 xyz
x 2.408 0.000 0.000
y 0.000 -0.821 -0.000
z 0.000 -0.000 -1.587
Polar
3z2-r2-3.173
x2-y22.153
xy0.000
xz0.000
yz-0.000


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


<r2> (average value of r2) Å2
<r2> 7.818
(<r2>)1/2 2.796