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

using model chemistry: wB97X-D/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at wB97X-D/cc-pVDZ
 hartrees
Energy at 0K-25.924032
Energy at 298.15K-25.923894
HF Energy-25.924032
Nuclear repulsion energy4.677540
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 wB97X-D/cc-pVDZ
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 2453 17.27      
2 A1 1001 954 14.20      
3 B2 2733 2604 121.60      

Unscaled Zero Point Vibrational Energy (zpe) 3154.9 cm-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 3005.3 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 wB97X-D/cc-pVDZ
ABC
36.90160 7.22460 6.04175

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.150
H2 0.000 1.073 -0.375
H3 0.000 -1.073 -0.375

Atom - Atom Distances (Å)
  B1 H2 H3
B11.19461.1946
H21.19462.1461
H31.19462.1461

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 127.847
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.012      
2 H -0.006      
3 H -0.006      


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 -0.514 0.514
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.718 0.000 0.000
y 0.000 -8.408 0.000
z 0.000 0.000 -9.528
Traceless
 xyz
x 2.250 0.000 0.000
y 0.000 -0.285 0.000
z 0.000 0.000 -1.965
Polar
3z2-r2-3.931
x2-y21.690
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.042 0.000 0.000
y 0.000 2.731 0.000
z 0.000 0.000 2.265


<r2> (average value of r2) Å2
<r2> 7.831
(<r2>)1/2 2.798