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

using model chemistry: QCISD/3-21G

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 QCISD/3-21G
 hartrees
Energy at 0K-1078.740910
Energy at 298.15K-1078.740165
HF Energy-1078.551327
Nuclear repulsion energy149.404143
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 QCISD/3-21G
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 419 406 0.00      
2 Σu 757 733 59.54      
3 Πu 80 77 7.70      
3 Πu 80 77 7.70      

Unscaled Zero Point Vibrational Energy (zpe) 667.5 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 646.9 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 QCISD/3-21G
B
0.06334

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

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 2.040
S3 0.000 0.000 -2.040

Atom - Atom Distances (Å)
  Si1 S2 S3
Si12.04012.0401
S22.04014.0803
S32.04014.0803

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