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All results from a given calculation for ZnCH3 (Zinc monomethyl)

using model chemistry: ROMP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at ROMP2/6-31G**
 hartrees
Energy at 0K-1817.064690
Energy at 298.15K 
Nuclear repulsion energy77.160488
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 ROMP2/6-31G**
Rotational Constants (cm-1) from geometry optimized at ROMP2/6-31G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.480
C2 0.000 0.000 -1.469
H3 0.000 1.015 -1.864
H4 0.879 -0.508 -1.864
H5 -0.879 -0.508 -1.864

Atom - Atom Distances (Å)
  Zn1 C2 H3 H4 H5
Zn11.94902.55462.55462.5546
C21.94901.08951.08951.0895
H32.55461.08951.75851.7585
H42.55461.08951.75851.7585
H52.55461.08951.75851.7585

picture of Zinc monomethyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Zn1 C2 H3 111.266 Zn1 C2 H4 111.266
Zn1 C2 H5 111.266 H3 C2 H4 107.618
H3 C2 H5 107.618 H4 C2 H5 107.618
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability