All results from a given calculation for D2S (Hydrogen sulfide-d2)
using model chemistry: MP3/6-31+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 MP3/6-31+G**
| hartrees |
Energy at 0K | -398.828901 |
Energy at 298.15K | |
HF Energy | -398.674931 |
Nuclear repulsion energy | 12.992320 |
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 MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.102 |
H2 |
0.000 |
0.962 |
-0.818 |
H3 |
0.000 |
-0.962 |
-0.818 |
Atom - Atom Distances (Å)
|
S1 |
H2 |
H3 |
S1 | | 1.3314 | 1.3314 |
H2 | 1.3314 | | 1.9242 | H3 | 1.3314 | 1.9242 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
S1 |
H3 |
92.550 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability