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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 | -957.038452 |
| Energy at 298.15K | -957.039033 |
| HF Energy | -956.486184 |
| Nuclear repulsion energy | 149.628245 |
| 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' | 849 | 784 | 119.13 | |||
| 2 | A' | 586 | 542 | 48.11 | |||
| 3 | A' | 294 | 271 | 2.26 |
| A | B | C |
|---|---|---|
| 0.73984 | 0.16007 | 0.13160 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.817 | 0.000 |
| F2 | 1.543 | 0.428 | 0.000 |
| Cl3 | -0.817 | -0.996 | 0.000 |
| S1 | F2 | Cl3 | |
|---|---|---|---|
| S1 | 1.5911 | 1.9891 | F2 | 1.5911 | 2.7564 | Cl3 | 1.9891 | 2.7564 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | S1 | Cl3 | 100.095 |