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

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G
 hartrees
Energy at 0K-5089.344623
Energy at 298.15K 
HF Energy-5089.327552
Nuclear repulsion energy280.451347
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/STO-3G
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 402 357 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 200.8 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 178.5 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/STO-3G
B
0.07996

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

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
Br12.3114
Br22.3114

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