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

using model chemistry: mPW1PW91/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at mPW1PW91/3-21G
 hartrees
Energy at 0K-25.772083
Energy at 298.15K-25.771943
HF Energy-25.772083
Nuclear repulsion energy4.673705
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 mPW1PW91/3-21G
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 2610 2492 7.87      
2 A1 998 953 13.53      
3 B2 2773 2647 95.24      

Unscaled Zero Point Vibrational Energy (zpe) 3190.7 cm-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 3045.9 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 mPW1PW91/3-21G
ABC
36.25964 7.23733 6.03313

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.149
H2 0.000 1.075 -0.373
H3 0.000 -1.075 -0.373

Atom - Atom Distances (Å)
  B1 H2 H3
B11.19521.1952
H21.19522.1500
H31.19522.1500

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 128.166
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.029      
2 H 0.014      
3 H 0.014      


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 -0.430 0.430
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.703 0.000 0.000
y 0.000 -8.367 0.000
z 0.000 0.000 -9.272
Traceless
 xyz
x 2.117 0.000 0.000
y 0.000 -0.380 0.000
z 0.000 0.000 -1.737
Polar
3z2-r2-3.474
x2-y21.665
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.904 0.000 0.000
y 0.000 2.387 0.000
z 0.000 0.000 1.395


<r2> (average value of r2) Å2
<r2> 7.769
(<r2>)1/2 2.787