Jump to
S2C1
Energy calculated at CCD/cc-pVTZ
| hartrees |
Energy at 0K | -498.208303 |
Energy at 298.15K | -498.208173 |
HF Energy | -497.853725 |
Nuclear repulsion energy | 38.712479 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at CCD/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.045 |
1.193 |
0.000 |
Cl2 |
0.045 |
-0.505 |
0.000 |
H3 |
-1.036 |
1.428 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
H3 |
C1 | | 1.6983 | 1.1066 |
Cl2 | 1.6983 | | 2.2154 | H3 | 1.1066 | 2.2154 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl2 |
C1 |
H3 |
102.275 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCD/cc-pVTZ
| hartrees |
Energy at 0K | -498.202224 |
Energy at 298.15K | -498.202082 |
HF Energy | -497.878376 |
Nuclear repulsion energy | 38.914946 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at CCD/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.036 |
1.156 |
0.000 |
Cl2 |
0.036 |
-0.514 |
0.000 |
H3 |
-0.832 |
1.799 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
H3 |
C1 | | 1.6694 | 1.0801 |
Cl2 | 1.6694 | | 2.4700 | H3 | 1.0801 | 2.4700 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl2 |
C1 |
H3 |
126.553 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability