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S1C2
Vibrational Frequencies calculated at MP4/cc-pV(T+d)Z
Geometric Data calculated at MP4/cc-pV(T+d)Z
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP4/cc-pV(T+d)Z
| | hartrees |
| Energy at 0K | -1193.195879 |
| Energy at 298.15K | -1193.196368 |
| HF Energy | -1192.616637 |
| Nuclear repulsion energy | 194.292814 |
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 MP4/cc-pV(T+d)Z
Point Group is D3h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.000 |
1.208 |
0.000 |
| S2 |
1.046 |
-0.604 |
0.000 |
| S3 |
-1.046 |
-0.604 |
0.000 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
S3 |
| S1 | | 2.0916 | 2.0916 |
S2 | 2.0916 | | 2.0916 | S3 | 2.0916 | 2.0916 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S2 |
S1 |
S3 |
60.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability