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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -597.858889 |
| Energy at 298.15K | |
| HF Energy | -597.349941 |
| Nuclear repulsion energy | 92.249195 |
| 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 | 3210 | 3135 | ||||
| 2 | A | 1347 | 1316 | ||||
| 3 | A | 1187 | 1160 | ||||
| 4 | A | 893 | 872 | ||||
| 5 | A | 794 | 776 | ||||
| 6 | A | 405 | 396 |
| A | B | C |
|---|---|---|
| 1.86061 | 0.19171 | 0.17508 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.541 | 0.563 | -0.139 |
| H2 | 0.724 | 1.510 | 0.383 |
| F3 | 1.540 | -0.345 | 0.028 |
| Cl4 | -1.049 | -0.105 | 0.012 |
| C1 | H2 | F3 | Cl4 | |
|---|---|---|---|---|
| C1 | 1.0973 | 1.3598 | 1.7312 | H2 | 1.0973 | 2.0578 | 2.4268 | F3 | 1.3598 | 2.0578 | 2.5997 | Cl4 | 1.7312 | 2.4268 | 2.5997 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | C1 | F3 | 113.320 | H2 | C1 | Cl4 | 116.384 | |
| F3 | C1 | Cl4 | 113.965 |