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 | -1084.549610 |
Energy at 298.15K | -1084.549398 |
HF Energy | -1084.086928 |
Nuclear repulsion energy | 158.218768 |
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 | 533 | 503 | 0.00 | |||
2 | Σu | 945 | 893 | 173.58 | |||
3 | Πu | 195 | 184 | 9.56 | |||
3 | Πu | 195 | 184 | 9.56 |
B |
---|
0.07103 |
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 | 1.926 |
S3 | 0.000 | 0.000 | -1.926 |
Si1 | S2 | S3 | |
---|---|---|---|
Si1 | 1.9265 | 1.9265 | S2 | 1.9265 | 3.8530 | S3 | 1.9265 | 3.8530 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | Si1 | S3 | 180.000 |