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All results from a given calculation for GeCl2 (Germanium dichloride)

using model chemistry: CCSD=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD=FULL/TZVP
 hartrees
Energy at 0K-2995.130598
Energy at 298.15K 
HF Energy-2994.466643
Nuclear repulsion energy308.915033
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 CCSD=FULL/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 A1 414 392 56.80      
2 A1 166 157 3.20      
3 B2 395 374 136.07      

Unscaled Zero Point Vibrational Energy (zpe) 487.1 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 461.6 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 CCSD=FULL/TZVP
ABC
0.23868 0.08563 0.06302

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.722
Cl2 0.000 1.678 -0.680
Cl3 0.000 -1.678 -0.680

Atom - Atom Distances (Å)
  Ge1 Cl2 Cl3
Ge12.18632.1863
Cl22.18633.3554
Cl32.18633.3554

picture of Germanium dichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Ge1 Cl3 100.236
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability