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

using model chemistry: B3LYP/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at B3LYP/aug-cc-pVQZ
 hartrees
Energy at 0K-25.948294
Energy at 298.15K-25.948153
HF Energy-25.948294
Nuclear repulsion energy4.711756
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 B3LYP/aug-cc-pVQZ
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 2585 2505 13.83      
2 A1 986 956 9.51      
3 B2 2750 2665 96.69      

Unscaled Zero Point Vibrational Energy (zpe) 3160.9 cm-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 3062.6 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 B3LYP/aug-cc-pVQZ
ABC
38.82159 7.27408 6.12620

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.144
H2 0.000 1.072 -0.361
H3 0.000 -1.072 -0.361

Atom - Atom Distances (Å)
  B1 H2 H3
B11.18521.1852
H21.18522.1445
H31.18522.1445

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 129.575
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.255      
2 H -0.127      
3 H -0.127      


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 -0.480 0.480
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.745 0.000 0.000
y 0.000 -8.401 0.000
z 0.000 0.000 -9.554
Traceless
 xyz
x 2.233 0.000 0.000
y 0.000 -0.252 0.000
z 0.000 0.000 -1.981
Polar
3z2-r2-3.963
x2-y21.656
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.951 0.000 0.000
y 0.000 3.073 0.000
z 0.000 0.000 3.260


<r2> (average value of r2) Å2
<r2> 7.806
(<r2>)1/2 2.794