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

using model chemistry: BLYP/aug-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 BLYP/aug-cc-pVDZ
 hartrees
Energy at 0K-25.910828
Energy at 298.15K-25.910678
HF Energy-25.910828
Nuclear repulsion energy4.637736
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 BLYP/aug-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 2510 2505 13.81      
2 A1 940 938 9.03      
3 B2 2682 2677 99.75      

Unscaled Zero Point Vibrational Energy (zpe) 3065.9 cm-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 3060.0 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 BLYP/aug-cc-pVDZ
ABC
37.78662 7.04056 5.93477

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.146
H2 0.000 1.090 -0.366
H3 0.000 -1.090 -0.366

Atom - Atom Distances (Å)
  B1 H2 H3
B11.20411.2041
H21.20412.1798
H31.20412.1798

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 129.699
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -1.554      
2 H 0.777      
3 H 0.777      


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 -0.468 0.468
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.908 0.000 0.000
y 0.000 -8.557 0.000
z 0.000 0.000 -9.695
Traceless
 xyz
x 2.218 0.000 0.000
y 0.000 -0.256 0.000
z 0.000 0.000 -1.962
Polar
3z2-r2-3.925
x2-y21.649
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.949 0.000 0.000
y 0.000 3.255 0.000
z 0.000 0.000 3.394


<r2> (average value of r2) Å2
<r2> 7.988
(<r2>)1/2 2.826