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All results from a given calculation for Br2 (Bromine diatomic)

using model chemistry: MP2/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at MP2/TZVP
 hartrees
Energy at 0K-5145.255530
Energy at 298.15K-5145.261144
HF Energy-5144.811528
Nuclear repulsion energy280.361959
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/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 329 312 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 164.6 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 156.1 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/TZVP
B
0.07991

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 1.156
Br2 0.000 0.000 -1.156

Atom - Atom Distances (Å)
  Br1 Br2
Br12.3122
Br22.3122

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