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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 | -551.782832 |
| Energy at 298.15K | -551.783602 |
| HF Energy | -551.272550 |
| Nuclear repulsion energy | 91.139534 |
| 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' | 991 | 991 | ||||
| 2 | A' | 728 | 728 | ||||
| 3 | A' | 464 | 464 |
| A | B | C |
|---|---|---|
| 2.17038 | 0.22146 | 0.20095 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.750 | 0.000 |
| S2 | -0.797 | -0.623 | 0.000 |
| F3 | 1.417 | 0.524 | 0.000 |
| N1 | S2 | F3 | |
|---|---|---|---|
| N1 | 1.5874 | 1.4346 | S2 | 1.5874 | 2.4929 | F3 | 1.4346 | 2.4929 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S2 | N1 | F3 | 111.060 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | N | 0.043 | |||
| 2 | S | 0.219 | |||
| 3 | F | -0.261 |
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 55.287 |
|---|---|
| (<r2>)1/2 | 7.436 |