All results from a given calculation for C2Cl2 (dichloroacetylene)
using model chemistry: MP2/cc-pV(T+d)Z
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2H |
1Σg |
Energy calculated at MP2/cc-pV(T+d)Z
| | hartrees |
| Energy at 0K | -995.376353 |
| Energy at 298.15K | |
| Nuclear repulsion energy | 153.806246 |
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 MP2/cc-pV(T+d)Z
Geometric Data calculated at MP2/cc-pV(T+d)Z
Point Group is D∞h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
0.607 |
| C2 |
0.000 |
0.000 |
-0.607 |
| Cl3 |
0.000 |
0.000 |
2.241 |
| Cl4 |
0.000 |
0.000 |
-2.241 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
| C1 | | 1.2144 | 1.6335 | 2.8479 |
C2 | 1.2144 | | 2.8479 | 1.6335 | Cl3 | 1.6335 | 2.8479 | | 4.4814 | Cl4 | 2.8479 | 1.6335 | 4.4814 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
Cl4 |
180.000 |
|
C2 |
C1 |
Cl3 |
180.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability