All results from a given calculation for OCSe (Carbonyl selenide)
using model chemistry: CCSD(T)=FULL/aug-cc-pVQZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C*V |
1Σ |
Energy calculated at CCSD(T)=FULL/aug-cc-pVQZ
| | hartrees |
| Energy at 0K | -2513.541791 |
| Energy at 298.15K | |
| HF Energy | -2512.682685 |
| Nuclear repulsion energy | 135.688123 |
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 CCSD(T)=FULL/aug-cc-pVQZ
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVQZ
Point Group is C∞v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
-1.015 |
| O2 |
0.000 |
0.000 |
-2.169 |
| Se3 |
0.000 |
0.000 |
0.690 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
Se3 |
| C1 | | 1.1535 | 1.7050 |
O2 | 1.1535 | | 2.8585 | Se3 | 1.7050 | 2.8585 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| O2 |
C1 |
Se3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability