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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 | -551.812047 |
| Energy at 298.15K | -551.812701 |
| HF Energy | -551.305993 |
| Nuclear repulsion energy | 97.371783 |
| 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' | 1337 | 1264 | 23.64 | |||
| 2 | A' | 636 | 601 | 247.34 | |||
| 3 | A' | 358 | 338 | 16.29 |
| A | B | C |
|---|---|---|
| 1.51639 | 0.27799 | 0.23492 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.451 | 0.000 |
| N2 | 1.415 | 0.078 | 0.000 |
| F3 | -1.101 | -0.862 | 0.000 |
| S1 | N2 | F3 | |
|---|---|---|---|
| S1 | 1.4637 | 1.7136 | N2 | 1.4637 | 2.6862 | F3 | 1.7136 | 2.6862 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N2 | S1 | F3 | 115.210 |