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: PBEPBE/TZVP

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 PBEPBE/TZVP
 hartrees
Energy at 0K-2474.753734
Energy at 298.15K-2474.753655
HF Energy-2474.753734
Nuclear repulsion energy132.431235
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 PBEPBE/TZVP
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 556 550 32.82      

Unscaled Zero Point Vibrational Energy (zpe) 277.9 cm-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 274.8 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 PBEPBE/TZVP
B
0.18045

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.682
S2 0.000 0.000 -1.364

Atom - Atom Distances (Å)
  Ge1 S2
Ge12.0459
S22.0459

picture of Germanium monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.282      
2 S -0.282      


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 2.202 2.202
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.362 0.000 0.000
y 0.000 -29.362 0.000
z 0.000 0.000 -31.819
Traceless
 xyz
x 1.229 0.000 0.000
y 0.000 1.229 0.000
z 0.000 0.000 -2.458
Polar
3z2-r2-4.916
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 4.030 0.000 0.000
y 0.000 4.030 0.000
z 0.000 0.000 10.420


<r2> (average value of r2) Å2
<r2> 63.497
(<r2>)1/2 7.969