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 energy | 77.160488 |
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**
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 |
| Zn1 | | 1.9490 | 2.5546 | 2.5546 | 2.5546 |
C2 | 1.9490 | | 1.0895 | 1.0895 | 1.0895 | H3 | 2.5546 | 1.0895 | | 1.7585 | 1.7585 | H4 | 2.5546 | 1.0895 | 1.7585 | | 1.7585 | H5 | 2.5546 | 1.0895 | 1.7585 | 1.7585 | |
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