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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 | -597.866992 |
| Energy at 298.15K | |
| HF Energy | -597.369159 |
| Nuclear repulsion energy | 93.115005 |
| 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 | 3201 | 3104 | ||||
| 2 | A | 1344 | 1303 | ||||
| 3 | A | 1181 | 1146 | ||||
| 4 | A | 881 | 855 | ||||
| 5 | A | 784 | 761 | ||||
| 6 | A | 411 | 399 |
| A | B | C |
|---|---|---|
| 1.92780 | 0.19437 | 0.17781 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.544 | 0.550 | -0.136 |
| H2 | 0.720 | 1.497 | 0.369 |
| F3 | 1.527 | -0.340 | 0.028 |
| Cl4 | -1.043 | -0.102 | 0.012 |
| C1 | H2 | F3 | Cl4 | |
|---|---|---|---|---|
| C1 | 1.0872 | 1.3364 | 1.7214 | H2 | 1.0872 | 2.0355 | 2.4060 | F3 | 1.3364 | 2.0355 | 2.5805 | Cl4 | 1.7214 | 2.4060 | 2.5805 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | C1 | F3 | 113.854 | H2 | C1 | Cl4 | 116.040 | |
| F3 | C1 | Cl4 | 114.524 |