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: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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 B2PLYP=FULLultrafine/6-311+G(3df,2p)
 hartrees
Energy at 0K-2114.571027
Energy at 298.15K 
HF Energy-2114.365241
Nuclear repulsion energy57.081541
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 B2PLYP=FULLultrafine/6-311+G(3df,2p)
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULLultrafine/6-311+G(3df,2p)
B
0.51539

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.281
C2 0.000 0.000 -1.499

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.7799
C21.7799

picture of Germanium monocarbide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability