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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-25.828956
Energy at 298.15K-25.828827
HF Energy-25.753941
Nuclear repulsion energy4.712111
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 MP2/6-31G(2df,p)
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 2676 2528 6.50      
2 A1 1063 1004 12.18      
3 B2 2839 2681 89.87      

Unscaled Zero Point Vibrational Energy (zpe) 3289.0 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3106.4 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 MP2/6-31G(2df,p)
ABC
36.23165 7.38497 6.13458

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.149
H2 0.000 1.064 -0.373
H3 0.000 -1.064 -0.373

Atom - Atom Distances (Å)
  B1 H2 H3
B11.18561.1856
H21.18562.1284
H31.18562.1284

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 127.692
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability