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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/3-21G
 hartrees
Energy at 0K-1079.978292
Energy at 298.15K-1079.977743
HF Energy-1079.906650
Nuclear repulsion energy150.809128
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 B2PLYP=FULL/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 443 422 0.00      
2 Σu 812 773 73.75      
3 Πu 124 118 6.25      
3 Πu 124 118 6.25      

Unscaled Zero Point Vibrational Energy (zpe) 751.2 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 715.2 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 B2PLYP=FULL/3-21G
B
0.06454

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/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 2.021
S3 0.000 0.000 -2.021

Atom - Atom Distances (Å)
  Si1 S2 S3
Si12.02112.0211
S22.02114.0423
S32.02114.0423

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