All results from a given calculation for CHCl3 (Chloroform)
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 |
C3V |
1A1 |
Energy calculated at MP2/cc-pV(T+d)Z
| | hartrees |
| Energy at 0K | -1417.742709 |
| Energy at 298.15K | |
| Nuclear repulsion energy | 264.539950 |
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 C3v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
0.457 |
| H2 |
0.000 |
0.000 |
1.538 |
| Cl3 |
0.000 |
1.676 |
-0.084 |
| Cl4 |
1.451 |
-0.838 |
-0.084 |
| Cl5 |
-1.451 |
-0.838 |
-0.084 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Cl3 |
Cl4 |
Cl5 |
| C1 | | 1.0814 | 1.7609 | 1.7609 | 1.7609 |
H2 | 1.0814 | | 2.3324 | 2.3324 | 2.3324 | Cl3 | 1.7609 | 2.3324 | | 2.9024 | 2.9024 | Cl4 | 1.7609 | 2.3324 | 2.9024 | | 2.9024 | Cl5 | 1.7609 | 2.3324 | 2.9024 | 2.9024 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| H2 |
C1 |
Cl3 |
107.892 |
|
H2 |
C1 |
Cl4 |
107.892 |
| H2 |
C1 |
Cl5 |
107.892 |
|
Cl3 |
C1 |
Cl4 |
111.003 |
| Cl3 |
C1 |
Cl5 |
111.003 |
|
Cl4 |
C1 |
Cl5 |
111.003 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability