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

using model chemistry: mPW1PW91/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-25.929625
Energy at 298.15K-25.929484
HF Energy-25.929625
Nuclear repulsion energy4.698197
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/cc-pVTZ
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 2590 2485 10.28      
2 A1 987 947 8.13      
3 B2 2757 2644 94.69      

Unscaled Zero Point Vibrational Energy (zpe) 3166.7 cm-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 3037.5 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/cc-pVTZ
ABC
37.95938 7.25765 6.09275

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.146
H2 0.000 1.073 -0.365
H3 0.000 -1.073 -0.365

Atom - Atom Distances (Å)
  B1 H2 H3
B11.18871.1887
H21.18872.1470
H31.18872.1470

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 129.128
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.104      
2 H 0.052      
3 H 0.052      


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 -0.473 0.473
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.672 0.000 0.000
y 0.000 -8.262 0.000
z 0.000 0.000 -9.407
Traceless
 xyz
x 2.162 0.000 0.000
y 0.000 -0.222 0.000
z 0.000 0.000 -1.940
Polar
3z2-r2-3.880
x2-y21.589
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.451 0.000 0.000
y 0.000 2.885 0.000
z 0.000 0.000 2.360


<r2> (average value of r2) Å2
<r2> 7.745
(<r2>)1/2 2.783