| |
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 | C*V | 1Σ |
| hartrees | |
|---|---|
| Energy at 0K | -2835.937418 |
| Energy at 298.15K | -2835.935213 |
| HF Energy | -2835.294958 |
| Nuclear repulsion energy | 185.317432 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Σ | 1543 | 1465 | 480.72 | |||
| 2 | Σ | 533 | 506 | 0.06 | |||
| 3 | Π | 377 | 358 | 6.06 | |||
| 3 | Π | 377 | 358 | 6.06 |
| B |
|---|
| 0.06834 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.579 |
| S2 | 0.000 | 0.000 | -2.137 |
| Se3 | 0.000 | 0.000 | 1.108 |
| C1 | S2 | Se3 | |
|---|---|---|---|
| C1 | 1.5575 | 1.6873 | S2 | 1.5575 | 3.2447 | Se3 | 1.6873 | 3.2447 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S2 | C1 | Se3 | 180.000 |