| |
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 | -552.298699 |
| Energy at 298.15K | -552.299294 |
| HF Energy | -551.401501 |
| Nuclear repulsion energy | 98.217049 |
| 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' | 1452 | 1452 | ||||
| 2 | A' | 574 | 574 | ||||
| 3 | A' | 329 | 329 |
| A | B | C |
|---|---|---|
| 1.71442 | 0.27407 | 0.23629 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.427 | 0.000 |
| N2 | 1.416 | 0.135 | 0.000 |
| F3 | -1.101 | -0.864 | 0.000 |
| S1 | N2 | F3 | |
|---|---|---|---|
| S1 | 1.4456 | 1.6969 | N2 | 1.4456 | 2.7079 | F3 | 1.6969 | 2.7079 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N2 | S1 | F3 | 118.805 |