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All results from a given calculation for HBr (hydrogen bromide)

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

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/6-31+G**
 hartrees
Energy at 0K-2570.632886
Energy at 298.15K-2570.635863
HF Energy-2570.483722
Nuclear repulsion energy13.169132
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/6-31+G**
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 2739 2573 11.72      

Unscaled Zero Point Vibrational Energy (zpe) 1369.7 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 1286.4 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/6-31+G**
B
8.56443

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.000 0.000 -1.367
Br2 0.000 0.000 0.039

Atom - Atom Distances (Å)
  H1 Br2
H11.4064
Br21.4064

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