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

using model chemistry: B3LYP/aug-cc-pVQZ

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 B3LYP/aug-cc-pVQZ
 hartrees
Energy at 0K-2873.594097
Energy at 298.15K-2873.594049
HF Energy-2873.594097
Nuclear repulsion energy303.233241
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 B3LYP/aug-cc-pVQZ
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 474 459 0.00      
2 Σu 644 624 96.53      
3 Πu 124 120 4.05      
3 Πu 124 120 4.05      

Unscaled Zero Point Vibrational Energy (zpe) 683.4 cm-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 662.2 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 B3LYP/aug-cc-pVQZ
B
0.06523

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVQZ

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 2.010
S3 0.000 0.000 -2.010

Atom - Atom Distances (Å)
  Ge1 S2 S3
Ge12.01042.0104
S22.01044.0207
S32.01044.0207

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
Charges from optimized geometry at B3LYP/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 1.100      
2 S -0.550      
3 S -0.550      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -42.924 0.000 0.000
y 0.000 -42.924 0.000
z 0.000 0.000 -46.161
Traceless
 xyz
x 1.619 0.000 0.000
y 0.000 1.619 0.000
z 0.000 0.000 -3.237
Polar
3z2-r2-6.474
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.977 0.000 0.000
y 0.000 7.977 0.000
z 0.000 0.000 18.026


<r2> (average value of r2) Å2
<r2> 156.815
(<r2>)1/2 12.523