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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 | C2H | 1Σg |
| hartrees | |
|---|---|
| Energy at 0K | -995.155257 |
| Energy at 298.15K | -995.153381 |
| HF Energy | -994.591957 |
| Nuclear repulsion energy | 152.287631 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Ag | 2268 | 2165 | ||||
| 2 | Ag | 473 | 452 | ||||
| 3 | Ag | 97 | 93 | ||||
| 4 | Au | 164 | 156 | ||||
| 5 | Bu | 997 | 952 | ||||
| 6 | Bu | 164 | 157 |
| A | B | C |
|---|---|---|
| 1379.77366 | 0.04594 | 0.04594 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.609 | 0.000 |
| C2 | 0.000 | -0.609 | 0.000 |
| Cl3 | 0.085 | 2.261 | 0.000 |
| Cl4 | -0.085 | -2.261 | 0.000 |
| C1 | C2 | Cl3 | Cl4 | |
|---|---|---|---|---|
| C1 | 1.2187 | 1.6539 | 2.8717 | C2 | 1.2187 | 2.8717 | 1.6539 | Cl3 | 1.6539 | 2.8717 | 4.5254 | Cl4 | 2.8717 | 1.6539 | 4.5254 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | Cl4 | 177.061 | C2 | C1 | Cl3 | 177.061 |