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

using model chemistry: mPW1PW91/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at mPW1PW91/6-311G*
 hartrees
Energy at 0K-25.924424
Energy at 298.15K-25.924284
HF Energy-25.924424
Nuclear repulsion energy4.683887
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 mPW1PW91/6-311G*
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 2575 2457 9.99      
2 A1 992 947 11.93      
3 B2 2741 2616 110.46      

Unscaled Zero Point Vibrational Energy (zpe) 3154.0 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 3010.2 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 mPW1PW91/6-311G*
ABC
36.62157 7.25997 6.05885

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.149
H2 0.000 1.073 -0.371
H3 0.000 -1.073 -0.371

Atom - Atom Distances (Å)
  B1 H2 H3
B11.19251.1925
H21.19252.1466
H31.19252.1466

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 128.319
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.179      
2 H 0.089      
3 H 0.089      


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 -0.444 0.444
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.684 0.000 0.000
y 0.000 -8.297 0.000
z 0.000 0.000 -9.344
Traceless
 xyz
x 2.137 0.000 0.000
y 0.000 -0.283 0.000
z 0.000 0.000 -1.854
Polar
3z2-r2-3.708
x2-y21.613
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.007 0.000 0.000
y 0.000 2.819 0.000
z 0.000 0.000 1.904


<r2> (average value of r2) Å2
<r2> 7.754
(<r2>)1/2 2.785