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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-2570.607362
Energy at 298.15K-2570.610340
HF Energy-2570.471637
Nuclear repulsion energy13.136450
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 QCISD/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 2709 2550 3.26      

Unscaled Zero Point Vibrational Energy (zpe) 1354.3 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 1275.0 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 QCISD/6-31G**
B
8.52197

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.000 0.000 -1.371
Br2 0.000 0.000 0.039

Atom - Atom Distances (Å)
  H1 Br2
H11.4099
Br21.4099

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