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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -551.872531 |
| Energy at 298.15K | -551.873365 |
| HF Energy | -551.265290 |
| Nuclear repulsion energy | 92.974187 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 1087 | 1030 | 55.91 | |||
| 2 | A' | 850 | 805 | 185.02 | |||
| 3 | A' | 484 | 458 | 2.31 |
| A | B | C |
|---|---|---|
| 2.30376 | 0.22942 | 0.20864 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.733 | 0.000 |
| S2 | -0.778 | -0.619 | 0.000 |
| F3 | 1.383 | 0.531 | 0.000 |
| N1 | S2 | F3 | |
|---|---|---|---|
| N1 | 1.5599 | 1.3977 | S2 | 1.5599 | 2.4482 | F3 | 1.3977 | 2.4482 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S2 | N1 | F3 | 111.628 |