return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for BH2 (boron dihydride)

using model chemistry: MP2/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at MP2/SDD
 hartrees
Energy at 0K-25.776919
Energy at 298.15K-25.776773
HF Energy-25.740439
Nuclear repulsion energy4.650001
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 MP2/SDD
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 2569 2480 25.01      
2 A1 969 935 18.48      
3 B2 2754 2658 142.10      

Unscaled Zero Point Vibrational Energy (zpe) 3145.9 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 3036.7 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 MP2/SDD
ABC
38.35239 7.06393 5.96523

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.145
H2 0.000 1.088 -0.363
H3 0.000 -1.088 -0.363

Atom - Atom Distances (Å)
  B1 H2 H3
B11.20081.2008
H21.20082.1762
H31.20082.1762

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 129.953
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability