| |
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 | -551.722939 |
| Energy at 298.15K | -551.723696 |
| HF Energy | -551.299617 |
| Nuclear repulsion energy | 100.053405 |
| 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' | 1516 | 1401 | 27.65 | |||
| 2 | A' | 749 | 691 | 228.05 | |||
| 3 | A' | 406 | 375 | 19.66 |
| A | B | C |
|---|---|---|
| 1.64146 | 0.29192 | 0.24784 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.431 | 0.000 |
| N2 | 1.390 | 0.070 | 0.000 |
| F3 | -1.081 | -0.820 | 0.000 |
| S1 | N2 | F3 | |
|---|---|---|---|
| S1 | 1.4359 | 1.6535 | N2 | 1.4359 | 2.6267 | F3 | 1.6535 | 2.6267 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N2 | S1 | F3 | 116.300 |