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

using model chemistry: HF/CEP-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 HF/CEP-31G
 hartrees
Energy at 0K-3.744723
Energy at 298.15K-3.744589
HF Energy-3.744723
Nuclear repulsion energy2.895432
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 HF/CEP-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 2647 2386 33.41      
2 A1 1036 934 27.03      
3 B2 2799 2523 254.22      

Unscaled Zero Point Vibrational Energy (zpe) 3241.1 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 2921.5 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 HF/CEP-31G
ABC
35.52664 7.22504 6.00401

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.211
H2 0.000 1.076 -0.317
H3 0.000 -1.076 -0.317

Atom - Atom Distances (Å)
  B1 H2 H3
B11.19841.1984
H21.19842.1518
H31.19842.1518

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 127.743
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.089      
2 H 0.045      
3 H 0.045      


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 -0.686 0.686
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.564 0.000 0.000
y 0.000 -8.098 0.000
z 0.000 0.000 -9.465
Traceless
 xyz
x 2.218 0.000 0.000
y 0.000 -0.084 0.000
z 0.000 0.000 -2.134
Polar
3z2-r2-4.268
x2-y21.535
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.777 0.000 0.000
y 0.000 1.836 0.000
z 0.000 0.000 1.365


<r2> (average value of r2) Å2
<r2> 7.672
(<r2>)1/2 2.770