Jump to
S2C1
Energy calculated at MP3/6-31G*
| hartrees |
Energy at 0K | -150.838142 |
Energy at 298.15K | -150.836529 |
HF Energy | -150.460496 |
Nuclear repulsion energy | 45.761375 |
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 MP3/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.424 |
C2 |
0.000 |
0.000 |
-0.055 |
O3 |
0.000 |
0.000 |
1.109 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
C1 | | 1.3689 | 2.5331 |
C2 | 1.3689 | | 1.1642 | O3 | 2.5331 | 1.1642 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3/6-31G*
| hartrees |
Energy at 0K | -150.801630 |
Energy at 298.15K | -150.800009 |
HF Energy | -150.399976 |
Nuclear repulsion energy | 45.558953 |
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 MP3/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.426 |
C2 |
0.000 |
0.000 |
-0.061 |
O3 |
0.000 |
0.000 |
1.115 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
C1 | | 1.3654 | 2.5408 |
C2 | 1.3654 | | 1.1754 | O3 | 2.5408 | 1.1754 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability