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All results from a given calculation for BH (Boron monohydride)

using model chemistry: MP2/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
2 1 yes C*V 3Π

State 1 (1Σ)

Jump to S2C1
Energy calculated at MP2/cc-pVQZ
 hartrees
Energy at 0K-25.209462
Energy at 298.15K-25.208235
HF Energy-25.131343
Nuclear repulsion energy2.160345
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/cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2437 2312 383.71      

Unscaled Zero Point Vibrational Energy (zpe) 1218.6 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 1155.7 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/cc-pVQZ
B
12.17184

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.204
H2 0.000 0.000 -1.021

Atom - Atom Distances (Å)
  B1 H2
B11.2248
H21.2248

picture of Boron monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3Π)

Jump to S1C1
Energy calculated at MP2/cc-pVQZ
 hartrees
Energy at 0K-25.171848
Energy at 298.15K-25.170621
HF Energy-25.118103
Nuclear repulsion energy2.238348
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/cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2721 2581 4.69      

Unscaled Zero Point Vibrational Energy (zpe) 1360.7 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 1290.5 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/cc-pVQZ
B
13.06667

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.197
H2 0.000 0.000 -0.985

Atom - Atom Distances (Å)
  B1 H2
B11.1821
H21.1821

picture of Boron monohydride state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability