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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 | -552.073570 |
| Energy at 298.15K | -552.074137 |
| HF Energy | -551.350262 |
| Nuclear repulsion energy | 96.472926 |
| 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' | 1465 | 1409 | ||||
| 2 | A' | 559 | 537 | ||||
| 3 | A' | 314 | 302 |
| A | B | C |
|---|---|---|
| 1.71034 | 0.26108 | 0.22651 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.433 | 0.000 |
| N2 | 1.432 | 0.180 | 0.000 |
| F3 | -1.114 | -0.910 | 0.000 |
| S1 | N2 | F3 | |
|---|---|---|---|
| S1 | 1.4542 | 1.7447 | N2 | 1.4542 | 2.7692 | F3 | 1.7447 | 2.7692 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N2 | S1 | F3 | 119.648 |