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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 | -598.025899 |
| Energy at 298.15K | |
| HF Energy | -597.401548 |
| Nuclear repulsion energy | 93.567853 |
| 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 | 3200 | 3200 | ||||
| 2 | A | 1321 | 1321 | ||||
| 3 | A | 1189 | 1189 | ||||
| 4 | A | 864 | 864 | ||||
| 5 | A | 749 | 749 | ||||
| 6 | A | 410 | 410 |
| A | B | C |
|---|---|---|
| 1.94561 | 0.19634 | 0.17950 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.537 | 0.547 | -0.130 |
| H2 | 0.718 | 1.499 | 0.352 |
| F3 | 1.521 | -0.339 | 0.027 |
| Cl4 | -1.037 | -0.102 | 0.011 |
| C1 | H2 | F3 | Cl4 | |
|---|---|---|---|---|
| C1 | 1.0819 | 1.3332 | 1.7087 | H2 | 1.0819 | 2.0318 | 2.3994 | F3 | 1.3332 | 2.0318 | 2.5688 | Cl4 | 1.7087 | 2.3994 | 2.5688 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | C1 | F3 | 114.155 | H2 | C1 | Cl4 | 116.806 | |
| F3 | C1 | Cl4 | 114.669 |