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All results from a given calculation for SBr2 (Sulfur dibromide)

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G3
 hartrees
Energy at 0K-5545.164704
Energy at 298.15K-5545.159640
HF Energy-5541.703409
Nuclear repulsion energy459.998216
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 HF/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 A1 450 424 4.33 30.12 0.12 0.21
2 A1 143 134 0.19 5.54 0.51 0.68
3 B2 481 453 27.48 19.66 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 536.4 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 505.4 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/6-31G*
ABC
0.33783 0.03618 0.03268

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.115
Br2 0.000 1.718 -0.255
Br3 0.000 -1.718 -0.255

Atom - Atom Distances (Å)
  S1 Br2 Br3
S12.19742.1974
Br22.19743.4362
Br32.19743.4362

picture of Sulfur dibromide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 S1 Br3 103.933
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability