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All results from a given calculation for GeS (Germanium monosulfide)

using model chemistry: B3LYP/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at B3LYP/6-311G*
 hartrees
Energy at 0K-2475.263616
Energy at 298.15K-2475.263542
HF Energy-2475.263616
Nuclear repulsion energy133.156687
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/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 567 548 44.68      

Unscaled Zero Point Vibrational Energy (zpe) 283.3 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 273.8 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/6-311G*
B
0.18244

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.678
S2 0.000 0.000 -1.356

Atom - Atom Distances (Å)
  Ge1 S2
Ge12.0347
S22.0347

picture of Germanium monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.294      
2 S -0.294      


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 2.513 2.513
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.673 0.000 0.000
y 0.000 -29.673 0.000
z 0.000 0.000 -32.461
Traceless
 xyz
x 1.394 0.000 0.000
y 0.000 1.394 0.000
z 0.000 0.000 -2.788
Polar
3z2-r2-5.576
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 4.139 0.000 0.000
y 0.000 4.139 0.000
z 0.000 0.000 10.633


<r2> (average value of r2) Å2
<r2> 63.276
(<r2>)1/2 7.955