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

using model chemistry: B1B95/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at B1B95/6-311G*
 hartrees
Energy at 0K-25.910323
Energy at 298.15K-25.910182
HF Energy-25.910323
Nuclear repulsion energy4.695518
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 B1B95/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2567 2461 10.22      
2 A1 992 951 11.29      
3 B2 2735 2621 110.20      

Unscaled Zero Point Vibrational Energy (zpe) 3146.6 cm-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 3016.3 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 B1B95/6-311G*
ABC
37.29939 7.27485 6.08754

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.147
H2 0.000 1.072 -0.368
H3 0.000 -1.072 -0.368

Atom - Atom Distances (Å)
  B1 H2 H3
B11.18951.1895
H21.18952.1444
H31.18952.1444

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 128.684
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.015      
2 H 0.008      
3 H 0.008      


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 -0.450 0.450
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.675 0.000 0.000
y 0.000 -8.325 0.000
z 0.000 0.000 -9.330
Traceless
 xyz
x 2.153 0.000 0.000
y 0.000 -0.323 0.000
z 0.000 0.000 -1.830
Polar
3z2-r2-3.660
x2-y21.650
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.045 0.000 0.000
y 0.000 2.876 0.000
z 0.000 0.000 1.963


<r2> (average value of r2) Å2
<r2> 7.744
(<r2>)1/2 2.783