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All results from a given calculation for GaBr (Gallium monobromide)

using model chemistry: CISD/cc-pVDZ

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 CISD/cc-pVDZ
 hartrees
Energy at 0K-4495.867728
Energy at 298.15K 
HF Energy-4495.677944
Nuclear repulsion energy240.171494
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 CISD/cc-pVDZ
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 271 249 62.88      

Unscaled Zero Point Vibrational Energy (zpe) 135.2 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 124.7 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 CISD/cc-pVDZ
B
0.08017

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 -1.268
Br2 0.000 0.000 1.123

Atom - Atom Distances (Å)
  Ga1 Br2
Ga12.3906
Br22.3906

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