return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: mPW1PW91/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at mPW1PW91/6-31G*
 hartrees
Energy at 0K-25.919546
Energy at 298.15K-25.919409
HF Energy-25.919546
Nuclear repulsion energy4.681155
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 mPW1PW91/6-31G*
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 2621 2486 9.06      
2 A1 1020 968 12.94      
3 B2 2781 2638 117.30      

Unscaled Zero Point Vibrational Energy (zpe) 3211.5 cm-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 3045.5 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 mPW1PW91/6-31G*
ABC
35.78587 7.28694 6.05415

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.150
H2 0.000 1.071 -0.376
H3 0.000 -1.071 -0.376

Atom - Atom Distances (Å)
  B1 H2 H3
B11.19341.1934
H21.19342.1426
H31.19342.1426

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 127.714
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.023      
2 H 0.012      
3 H 0.012      


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 -0.363 0.363
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.403 0.000 0.000
y 0.000 -8.030 0.000
z 0.000 0.000 -8.824
Traceless
 xyz
x 2.024 0.000 0.000
y 0.000 -0.417 0.000
z 0.000 0.000 -1.607
Polar
3z2-r2-3.214
x2-y21.627
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.753 0.000 0.000
y 0.000 2.473 0.000
z 0.000 0.000 1.493


<r2> (average value of r2) Å2
<r2> 7.532
(<r2>)1/2 2.744