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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 | -552.143392 |
| Energy at 298.15K | -552.144031 |
| HF Energy | -551.402627 |
| Nuclear repulsion energy | 98.305354 |
| 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' | 1439 | 1386 | ||||
| 2 | A' | 623 | 599 | ||||
| 3 | A' | 343 | 330 |
| A | B | C |
|---|---|---|
| 1.68867 | 0.27632 | 0.23747 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.427 | 0.000 |
| N2 | 1.419 | 0.113 | 0.000 |
| F3 | -1.104 | -0.848 | 0.000 |
| S1 | N2 | F3 | |
|---|---|---|---|
| S1 | 1.4535 | 1.6866 | N2 | 1.4535 | 2.6995 | F3 | 1.6866 | 2.6995 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N2 | S1 | F3 | 118.377 |