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

using model chemistry: CID/cc-pVTZ

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 CID/cc-pVTZ
 hartrees
Energy at 0K-25.224974
Energy at 298.15K-25.223747
HF Energy-25.129933
Nuclear repulsion energy2.146938
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 CID/cc-pVTZ
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 2381 2206 384.00      

Unscaled Zero Point Vibrational Energy (zpe) 1190.5 cm-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 1103.0 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 CID/cc-pVTZ
B
12.02123

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/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 -1.027

Atom - Atom Distances (Å)
  B1 H2
B11.2324
H21.2324

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability