All results from a given calculation for H2CS (Thioformaldehyde)
using model chemistry: CCSD(T)/cc-pV(D+d)Z
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at CCSD(T)/cc-pV(D+d)Z
| | hartrees |
| Energy at 0K | -436.840127 |
| Energy at 298.15K | |
| HF Energy | -436.532053 |
| Nuclear repulsion energy | 44.290443 |
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)/cc-pV(D+d)Z
Geometric Data calculated at CCSD(T)/cc-pV(D+d)Z
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.000 |
0.000 |
0.592 |
| C2 |
0.000 |
0.000 |
-1.036 |
| H3 |
0.000 |
0.934 |
-1.626 |
| H4 |
0.000 |
-0.934 |
-1.626 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
H3 |
H4 |
| S1 | | 1.6273 | 2.4057 | 2.4057 |
C2 | 1.6273 | | 1.1044 | 1.1044 | H3 | 2.4057 | 1.1044 | | 1.8673 | H4 | 2.4057 | 1.1044 | 1.8673 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
C2 |
H3 |
122.285 |
|
S1 |
C2 |
H4 |
122.285 |
| H3 |
C2 |
H4 |
115.430 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability