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All results from a given calculation for BCl (boron monochloride)

using model chemistry: MP2=FULL/6-31G**

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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-484.311686
Energy at 298.15K-484.310515
HF Energy-484.107005
Nuclear repulsion energy26.243769
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=FULL/6-31G**
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 881 823 244.39      

Unscaled Zero Point Vibrational Energy (zpe) 440.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 411.4 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 MP2=FULL/6-31G**
B
0.68536

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.324
Cl2 0.000 0.000 0.390

Atom - Atom Distances (Å)
  B1 Cl2
B11.7139
Cl21.7139

picture of boron monochloride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability