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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 | -551.876800 |
| Energy at 298.15K | -551.877351 |
| HF Energy | -551.337103 |
| Nuclear repulsion energy | 95.166766 |
| 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' | 1565 | 1501 | 59.12 | |||
| 2 | A' | 559 | 536 | 238.74 | |||
| 3 | A' | 296 | 283 | 22.71 |
| A | B | C |
|---|---|---|
| 1.72227 | 0.25076 | 0.21889 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.437 | 0.000 |
| N2 | 1.441 | 0.225 | 0.000 |
| F3 | -1.121 | -0.953 | 0.000 |
| S1 | N2 | F3 | |
|---|---|---|---|
| S1 | 1.4569 | 1.7860 | N2 | 1.4569 | 2.8203 | F3 | 1.7860 | 2.8203 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N2 | S1 | F3 | 120.502 |