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

using model chemistry: CCSD(T)/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at CCSD(T)/3-21G
 hartrees
Energy at 0K-25.038056
Energy at 298.15K-25.036829
Nuclear repulsion energy2.098346
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 CCSD(T)/3-21G
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 2218 2197        

Unscaled Zero Point Vibrational Energy (zpe) 1108.9 cm-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 1098.5 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 CCSD(T)/3-21G
B
11.49538

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.210
H2 0.000 0.000 -1.050

Atom - Atom Distances (Å)
  B1 H2
B11.2603
H21.2603

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