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

using model chemistry: HSEh1PBE/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 HSEh1PBE/cc-pVTZ
 hartrees
Energy at 0K-25.897702
Energy at 298.15K-25.897559
HF Energy-25.897702
Nuclear repulsion energy4.692257
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 HSEh1PBE/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 2581 2480 9.75      
2 A1 977 939 7.38      
3 B2 2749 2642 92.79      

Unscaled Zero Point Vibrational Energy (zpe) 3152.9 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 3030.2 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 HSEh1PBE/cc-pVTZ
ABC
38.34535 7.22009 6.07602

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.145
H2 0.000 1.076 -0.363
H3 0.000 -1.076 -0.363

Atom - Atom Distances (Å)
  B1 H2 H3
B11.19011.1901
H21.19012.1525
H31.19012.1525

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 129.467
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.109      
2 H 0.054      
3 H 0.054      


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 -6.708 0.000 0.000
y 0.000 -8.281 0.000
z 0.000 0.000 -9.462
Traceless
 xyz
x 2.164 0.000 0.000
y 0.000 -0.196 0.000
z 0.000 0.000 -1.967
Polar
3z2-r2-3.935
x2-y21.573
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.465 0.000 0.000
y 0.000 2.913 0.000
z 0.000 0.000 2.371


<r2> (average value of r2) Å2
<r2> 7.776
(<r2>)1/2 2.789