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 GeC (Germanium monocarbide)

using model chemistry: B3LYPultrafine/TZVP

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/TZVP
 hartrees
Energy at 0K-2114.960995
Energy at 298.15K 
HF Energy-2114.960995
Nuclear repulsion energy56.158362
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/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 804 775 15.10 518.16 0.21 0.35

Unscaled Zero Point Vibrational Energy (zpe) 402.2 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 387.4 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 B3LYPultrafine/TZVP
B
0.49885

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.286
C2 0.000 0.000 -1.524

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.8092
C21.8092

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/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.275      
2 C -0.275      


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 2.028 2.028
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.274 0.000 0.000
y 0.000 -24.917 0.000
z 0.000 0.000 -25.344
Traceless
 xyz
x 3.857 0.000 0.000
y 0.000 -1.608 0.000
z 0.000 0.000 -2.249
Polar
3z2-r2-4.498
x2-y23.644
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.594 0.000 0.000
y 0.000 7.192 0.000
z 0.000 0.000 8.924


<r2> (average value of r2) Å2
<r2> 31.432
(<r2>)1/2 5.606