| |
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 | -597.747679 |
| Energy at 298.15K | |
| HF Energy | -597.305284 |
| Nuclear repulsion energy | 92.934875 |
| 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 | 3206 | 3084 | ||||
| 2 | A | 1346 | 1295 | ||||
| 3 | A | 1194 | 1148 | ||||
| 4 | A | 884 | 850 | ||||
| 5 | A | 788 | 758 | ||||
| 6 | A | 406 | 390 |
| A | B | C |
|---|---|---|
| 1.90332 | 0.19412 | 0.17738 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.540 | 0.555 | -0.135 |
| H2 | 0.718 | 1.504 | 0.368 |
| F3 | 1.530 | -0.342 | 0.027 |
| Cl4 | -1.043 | -0.103 | 0.011 |
| C1 | H2 | F3 | Cl4 | |
|---|---|---|---|---|
| C1 | 1.0889 | 1.3456 | 1.7201 | H2 | 1.0889 | 2.0453 | 2.4109 | F3 | 1.3456 | 2.0453 | 2.5834 | Cl4 | 1.7201 | 2.4109 | 2.5834 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | C1 | F3 | 113.897 | H2 | C1 | Cl4 | 116.439 | |
| F3 | C1 | Cl4 | 114.300 |