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All results from a given calculation for GeC (Germanium monocarbide)

using model chemistry: B3LYPultrafine/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Π
Energy calculated at B3LYPultrafine/3-21G
 hartrees
Energy at 0K-2104.700104
Energy at 298.15K 
HF Energy-2104.700104
Nuclear repulsion energy55.524974
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 B3LYPultrafine/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 790 762 7.84 48.91 0.13 0.23

Unscaled Zero Point Vibrational Energy (zpe) 394.7 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 380.9 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 B3LYPultrafine/3-21G
B
0.48766

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.289
C2 0.000 0.000 -1.541

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.8298
C21.8298

picture of Germanium monocarbide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.418      
2 C -0.418      


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 1.550 1.550
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.807 0.000 0.000
y 0.000 -21.095 0.000
z 0.000 0.000 -25.678
Traceless
 xyz
x -1.420 0.000 0.000
y 0.000 4.147 0.000
z 0.000 0.000 -2.728
Polar
3z2-r2-5.455
x2-y2-3.712
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.374 0.000 0.000
y 0.000 3.242 0.000
z 0.000 0.000 7.631


<r2> (average value of r2) Å2
<r2> 31.820
(<r2>)1/2 5.641