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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 | -994.443630 |
| Energy at 298.15K | -994.444864 |
| HF Energy | -993.808372 |
| Nuclear repulsion energy | 235.793258 |
| 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' | 773 | 744 | ||||
| 2 | A' | 714 | 687 | ||||
| 3 | A' | 390 | 375 | ||||
| 4 | A' | 318 | 306 | ||||
| 5 | A" | 728 | 700 | ||||
| 6 | A" | 248 | 239 |
| A | B | C |
|---|---|---|
| 0.26244 | 0.12660 | 0.09726 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.541 | 0.148 | 0.000 |
| S2 | -1.150 | 0.986 | 0.000 |
| F3 | 0.541 | -1.008 | 1.172 |
| F4 | 0.541 | -1.008 | -1.172 |
| S1 | S2 | F3 | F4 | |
|---|---|---|---|---|
| S1 | 1.8876 | 1.6465 | 1.6465 | S2 | 1.8876 | 2.8657 | 2.8657 | F3 | 1.6465 | 2.8657 | 2.3442 | F4 | 1.6465 | 2.8657 | 2.3442 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S2 | S1 | F3 | 108.167 | S2 | S1 | F4 | 108.167 | |
| F3 | S1 | F4 | 90.771 |