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

using model chemistry: MP3/cc-pVTZ

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 MP3/cc-pVTZ
 hartrees
Energy at 0K-25.219998
Energy at 298.15K-25.218771
HF Energy-25.129939
Nuclear repulsion energy2.148284
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 MP3/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 2391 2259 387.85      

Unscaled Zero Point Vibrational Energy (zpe) 1195.5 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 1129.4 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 MP3/cc-pVTZ
B
12.03631

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.205
H2 0.000 0.000 -1.026

Atom - Atom Distances (Å)
  B1 H2
B11.2316
H21.2316

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 MP3/cc-pVTZ
 hartrees
Energy at 0K-25.177161
Energy at 298.15K-25.175935
HF Energy-25.116689
Nuclear repulsion energy2.228607
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 MP3/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 2678 2530 3.70      

Unscaled Zero Point Vibrational Energy (zpe) 1338.8 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 1264.8 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 MP3/cc-pVTZ
B
12.95320

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.198
H2 0.000 0.000 -0.989

Atom - Atom Distances (Å)
  B1 H2
B11.1872
H21.1872

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