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S2C1
Energy calculated at B2PLYP=FULL/6-31G(2df,p)
| hartrees |
Energy at 0K | -327.211832 |
Energy at 298.15K | -327.210111 |
HF Energy | -327.139909 |
Nuclear repulsion energy | 26.137971 |
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 B2PLYP=FULL/6-31G(2df,p)
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.510 |
C2 |
0.000 |
0.000 |
-1.190 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at B2PLYP=FULL/6-31G(2df,p)
| hartrees |
Energy at 0K | -327.181358 |
Energy at 298.15K | -327.179634 |
HF Energy | -327.074679 |
Nuclear repulsion energy | 26.869297 |
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 B2PLYP=FULL/6-31G(2df,p)
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.496 |
C2 |
0.000 |
0.000 |
-1.158 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability