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

using model chemistry: HF/daug-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 HF/daug-cc-pVTZ
 hartrees
Energy at 0K-25.760548
Energy at 298.15K-25.760424
HF Energy-25.760548
Nuclear repulsion energy4.720036
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 HF/daug-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 2674 2419 25.46      
2 A1 1098 993 19.04      
3 B2 2819 2551 133.21      

Unscaled Zero Point Vibrational Energy (zpe) 3295.4 cm-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 2981.0 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 HF/daug-cc-pVTZ
ABC
36.49544 7.40334 6.15480

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.149
H2 0.000 1.063 -0.372
H3 0.000 -1.063 -0.372

Atom - Atom Distances (Å)
  B1 H2 H3
B11.18361.1836
H21.18362.1257
H31.18362.1257

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 127.800
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.067      
2 H -0.033      
3 H -0.033      


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 -0.465 0.465
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.587 0.000 0.000
y 0.000 -8.460 0.000
z 0.000 0.000 -9.507
Traceless
 xyz
x 2.397 0.000 0.000
y 0.000 -0.413 0.000
z 0.000 0.000 -1.984
Polar
3z2-r2-3.968
x2-y21.873
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.738 0.000 0.000
y 0.000 2.831 0.000
z 0.000 0.000 2.851


<r2> (average value of r2) Å2
<r2> 7.759
(<r2>)1/2 2.785