All results from a given calculation for H2S2 (Disulfane)
using model chemistry: QCISD(TQ)=FULL/aug-cc-pVDZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C2 |
1A |
Energy calculated at QCISD(TQ)=FULL/aug-cc-pVDZ
| hartrees |
Energy at 0K | -796.580103 |
Energy at 298.15K | |
HF Energy | -796.229407 |
Nuclear repulsion energy | 82.839453 |
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 QCISD(TQ)=FULL/aug-cc-pVDZ
Geometric Data calculated at QCISD(TQ)=FULL/aug-cc-pVDZ
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
1.061 |
-0.056 |
S2 |
0.000 |
-1.061 |
-0.056 |
H3 |
0.962 |
1.228 |
0.888 |
H4 |
-0.962 |
-1.228 |
0.888 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
H3 |
H4 |
S1 | | 2.1226 | 1.3579 | 2.6562 |
S2 | 2.1226 | | 2.6562 | 1.3579 | H3 | 1.3579 | 2.6562 | | 3.1194 | H4 | 2.6562 | 1.3579 | 3.1194 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
97.039 |
|
S2 |
S1 |
H3 |
97.039 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability