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

using model chemistry: PBE1PBE/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 PBE1PBE/6-31G*
 hartrees
Energy at 0K-25.884412
Energy at 298.15K-25.884274
HF Energy-25.884412
Nuclear repulsion energy4.673294
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 PBE1PBE/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 2615 2485 8.50      
2 A1 1014 963 12.30      
3 B2 2776 2638 113.03      

Unscaled Zero Point Vibrational Energy (zpe) 3202.0 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 3042.9 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 PBE1PBE/6-31G*
ABC
35.80873 7.25596 6.03340

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/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 1.074 -0.375
H3 0.000 -1.074 -0.375

Atom - Atom Distances (Å)
  B1 H2 H3
B11.19541.1954
H21.19542.1472
H31.19542.1472

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 127.825
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.028      
2 H 0.014      
3 H 0.014      


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 -0.373 0.373
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.429 0.000 0.000
y 0.000 -8.037 0.000
z 0.000 0.000 -8.857
Traceless
 xyz
x 2.018 0.000 0.000
y 0.000 -0.394 0.000
z 0.000 0.000 -1.624
Polar
3z2-r2-3.248
x2-y21.608
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.760 0.000 0.000
y 0.000 2.482 0.000
z 0.000 0.000 1.498


<r2> (average value of r2) Å2
<r2> 7.556
(<r2>)1/2 2.749