All results from a given calculation for C2H4S (Thiirane)
using model chemistry: MP2/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at MP2/6-31+G**
| hartrees |
Energy at 0K | -475.966200 |
Energy at 298.15K | |
HF Energy | -475.554757 |
Nuclear repulsion energy | 101.323020 |
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 MP2/6-31+G**
Geometric Data calculated at MP2/6-31+G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.864 |
C2 |
0.000 |
0.742 |
-0.792 |
C3 |
0.000 |
-0.742 |
-0.792 |
H4 |
-0.912 |
1.248 |
-1.078 |
H5 |
0.912 |
1.248 |
-1.078 |
H6 |
0.912 |
-1.248 |
-1.078 |
H7 |
-0.912 |
-1.248 |
-1.078 |
Atom - Atom Distances (Å)
|
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
S1 | | 1.8147 | 1.8147 | 2.4816 | 2.4816 | 2.4816 | 2.4816 |
C2 | 1.8147 | | 1.4831 | 1.0817 | 1.0817 | 2.2070 | 2.2070 | C3 | 1.8147 | 1.4831 | | 2.2070 | 2.2070 | 1.0817 | 1.0817 | H4 | 2.4816 | 1.0817 | 2.2070 | | 1.8249 | 3.0915 | 2.4954 | H5 | 2.4816 | 1.0817 | 2.2070 | 1.8249 | | 2.4954 | 3.0915 | H6 | 2.4816 | 2.2070 | 1.0817 | 3.0915 | 2.4954 | | 1.8249 | H7 | 2.4816 | 2.2070 | 1.0817 | 2.4954 | 3.0915 | 1.8249 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C2 |
C3 |
65.881 |
|
S1 |
C2 |
H4 |
115.585 |
S1 |
C2 |
H5 |
115.585 |
|
S1 |
C3 |
C2 |
65.881 |
S1 |
C3 |
H6 |
115.585 |
|
S1 |
C3 |
H7 |
115.585 |
C2 |
S1 |
C3 |
48.238 |
|
C2 |
C3 |
H6 |
117.899 |
C2 |
C3 |
H7 |
117.899 |
|
C3 |
C2 |
H4 |
117.899 |
C3 |
C2 |
H5 |
117.899 |
|
H4 |
C2 |
H5 |
115.029 |
H6 |
C3 |
H7 |
115.029 |
|
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability