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All results from a given calculation for BrCl (Bromine 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-3029.617772
Energy at 298.15K 
HF Energy-3029.339787
Nuclear repulsion energy145.460854
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 458 428 1.11      

Unscaled Zero Point Vibrational Energy (zpe) 228.7 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 213.7 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 MP2=FULL/6-31G**
B
0.14848

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)
Br1 0.000 0.000 0.708
Cl2 0.000 0.000 -1.457

Atom - Atom Distances (Å)
  Br1 Cl2
Br12.1646
Cl22.1646

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