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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 | -956.771987 |
| Energy at 298.15K | -956.772533 |
| HF Energy | -956.371085 |
| Nuclear repulsion energy | 147.364413 |
| 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' | 856 | 793 | 92.88 | |||
| 2 | A' | 575 | 532 | 49.21 | |||
| 3 | A' | 278 | 258 | 3.44 |
| A | B | C |
|---|---|---|
| 0.71158 | 0.15585 | 0.12785 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.829 | 0.000 |
| F2 | 1.571 | 0.424 | 0.000 |
| Cl3 | -0.832 | -1.005 | 0.000 |
| S1 | F2 | Cl3 | |
|---|---|---|---|
| S1 | 1.6228 | 2.0143 | F2 | 1.6228 | 2.7964 | Cl3 | 2.0143 | 2.7964 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | S1 | Cl3 | 99.942 |