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**

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**
 hartrees
Energy at 0K-2469.666865
Energy at 298.15K-2469.666804
HF Energy-2469.666865
Nuclear repulsion energy134.463093
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**
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 587 576 34.66      

Unscaled Zero Point Vibrational Energy (zpe) 293.6 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 288.1 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**
B
0.18603

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.672
S2 0.000 0.000 -1.343

Atom - Atom Distances (Å)
  Ge1 S2
Ge12.0150
S22.0150

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** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.080      
2 S -0.080      


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 1.787 1.787
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.246 0.000 0.000
y 0.000 -29.246 0.000
z 0.000 0.000 -31.107
Traceless
 xyz
x 0.931 0.000 0.000
y 0.000 0.931 0.000
z 0.000 0.000 -1.862
Polar
3z2-r2-3.723
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 4.316 0.000 0.000
y 0.000 4.316 0.000
z 0.000 0.000 9.892


<r2> (average value of r2) Å2
<r2> 61.961
(<r2>)1/2 7.872