Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D*H | 1Σg |
hartrees | |
---|---|
Energy at 0K | -1078.769129 |
Energy at 298.15K | -1078.768454 |
HF Energy | -1078.550515 |
Nuclear repulsion energy | 148.697916 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 422 | 413 | ||||
2 | Σu | 807 | 789 | ||||
3 | Πu | 93 | 91 | ||||
3 | Πu | 93 | 91 |
B |
---|
0.06275 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.000 |
S2 | 0.000 | 0.000 | 2.050 |
S3 | 0.000 | 0.000 | -2.050 |
Si1 | S2 | S3 | |
---|---|---|---|
Si1 | 2.0497 | 2.0497 | S2 | 2.0497 | 4.0995 | S3 | 2.0497 | 4.0995 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | Si1 | S3 | 180.000 |