return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: LSDA/6-31G(2df,p)

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 LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-2469.887964
Energy at 298.15K-2469.887908
HF Energy-2469.887964
Nuclear repulsion energy135.097944
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 LSDA/6-31G(2df,p)
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 594 585 33.11      

Unscaled Zero Point Vibrational Energy (zpe) 297.1 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 292.4 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 LSDA/6-31G(2df,p)
B
0.18779

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.669
S2 0.000 0.000 -1.337

Atom - Atom Distances (Å)
  Ge1 S2
Ge12.0055
S22.0055

picture of Germanium monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.265      
2 S -0.265      


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 1.755 1.755
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.158 0.000 0.000
y 0.000 -29.158 0.000
z 0.000 0.000 -30.885
Traceless
 xyz
x 0.864 0.000 0.000
y 0.000 0.864 0.000
z 0.000 0.000 -1.727
Polar
3z2-r2-3.454
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 5.301 0.000 0.000
y 0.000 5.301 0.000
z 0.000 0.000 9.953


<r2> (average value of r2) Å2
<r2> 61.473
(<r2>)1/2 7.840