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

using model chemistry: CCSD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-25.209148
Energy at 298.15K-25.207922
HF Energy-25.126100
Nuclear repulsion energy2.122693
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/6-311G*
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 2313 2205 369.17      

Unscaled Zero Point Vibrational Energy (zpe) 1156.5 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 1102.7 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 CCSD/6-311G*
B
11.75126

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.207
H2 0.000 0.000 -1.037

Atom - Atom Distances (Å)
  B1 H2
B11.2445
H21.2445

picture of Boron monohydride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability