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All results from a given calculation for GeS2 (Germanium disulfide)

using model chemistry: QCISD/6-31G

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/6-31G
 hartrees
Energy at 0K-2868.285512
Energy at 298.15K 
HF Energy-2868.102983
Nuclear repulsion energy290.363312
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/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 Σg 407 393 0.00      
2 Σu 558 537 39.65      
3 Πu 40i 39i 4.49      
3 Πu 40i 39i 4.49      

Unscaled Zero Point Vibrational Energy (zpe) 442.3 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 426.2 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 QCISD/6-31G
B
0.05981

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.000
S2 0.000 0.000 2.099
S3 0.000 0.000 -2.099

Atom - Atom Distances (Å)
  Ge1 S2 S3
Ge12.09952.0995
S22.09954.1990
S32.09954.1990

picture of Germanium disulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 Ge1 S3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability