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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 cis | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -304.310345 |
| Energy at 298.15K | -304.311637 |
| HF Energy | -303.443437 |
| Nuclear repulsion energy | 113.070496 |
| 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' | 1766 | 1700 | ||||
| 2 | A' | 863 | 831 | ||||
| 3 | A' | 703 | 677 | ||||
| 4 | A' | 376 | 362 | ||||
| 5 | A' | 244 | 235 | ||||
| 6 | A" | 309 | 298 |
| A | B | C |
|---|---|---|
| 0.67333 | 0.22653 | 0.16951 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| F1 | 1.311 | 0.398 | 0.000 |
| O2 | 0.000 | 1.024 | 0.000 |
| N3 | -1.064 | -0.234 | 0.000 |
| O4 | -0.544 | -1.267 | 0.000 |
| F1 | O2 | N3 | O4 | |
|---|---|---|---|---|
| F1 | 1.4527 | 2.4578 | 2.4936 | O2 | 1.4527 | 1.6473 | 2.3546 | N3 | 2.4578 | 1.6473 | 1.1562 | O4 | 2.4936 | 2.3546 | 1.1562 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F1 | O2 | N3 | 104.730 | O2 | N3 | O4 | 113.088 |