| |
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 | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -572.748874 |
| Energy at 298.15K | -572.748224 |
| HF Energy | -572.225098 |
| Nuclear repulsion energy | 77.780195 |
| 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' | 1982 | 1878 | 369.81 | |||
| 2 | A' | 562 | 532 | 79.92 | |||
| 3 | A' | 299 | 283 | 56.19 |
| A | B | C |
|---|---|---|
| 5.08272 | 0.18945 | 0.18265 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -0.500 | -0.917 | 0.000 |
| C2 | 0.000 | 0.858 | 0.000 |
| O3 | 1.063 | 1.305 | 0.000 |
| Cl1 | C2 | O3 | |
|---|---|---|---|
| Cl1 | 1.8444 | 2.7169 | C2 | 1.8444 | 1.1532 | O3 | 2.7169 | 1.1532 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | C2 | O3 | 128.530 |