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All results from a given calculation for SiS2 (Silicon disulfide)

using model chemistry: MP2=FULL/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=FULL/TZVP
 hartrees
Energy at 0K-1084.477085
Energy at 298.15K-1084.476842
HF Energy-1084.045066
Nuclear repulsion energy157.506945
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/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 523 498 0.00      
2 Σu 951 906 136.81      
3 Πu 187 178 8.26      
3 Πu 187 178 8.26      

Unscaled Zero Point Vibrational Energy (zpe) 923.8 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 880.1 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=FULL/TZVP
B
0.07040

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
S2 0.000 0.000 1.935
S3 0.000 0.000 -1.935

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.93521.9352
S21.93523.8704
S31.93523.8704

picture of Silicon disulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 Si1 S3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability