| |
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 | -43.848367 |
| Energy at 298.15K | -43.848930 |
| HF Energy | -43.379731 |
| Nuclear repulsion energy | 30.115027 |
| 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' | 1562 | 1483 | 56.15 | |||
| 2 | A' | 576 | 547 | 239.53 | |||
| 3 | A' | 305 | 290 | 21.91 |
| A | B | C |
|---|---|---|
| 1.74974 | 0.25469 | 0.22233 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.431 | 0.000 |
| N2 | 1.440 | 0.210 | 0.000 |
| F3 | -1.120 | -0.929 | 0.000 |
| S1 | N2 | F3 | |
|---|---|---|---|
| S1 | 1.4572 | 1.7622 | N2 | 1.4572 | 2.8026 | F3 | 1.7622 | 2.8026 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N2 | S1 | F3 | 120.743 |