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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -875.776245 |
| Energy at 298.15K | -875.777175 |
| HF Energy | -875.195385 |
| Nuclear repulsion energy | 132.151754 |
| 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' | 1223 | 1165 | 74.74 | |||
| 2 | A' | 501 | 478 | 182.97 | |||
| 3 | A' | 301 | 287 | 4.23 |
| A | B | C |
|---|---|---|
| 1.07393 | 0.14828 | 0.13029 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | 0.000 | 0.831 | 0.000 |
| O2 | 1.485 | 0.836 | 0.000 |
| Cl3 | -0.699 | -1.127 | 0.000 |
| P1 | O2 | Cl3 | |
|---|---|---|---|
| P1 | 1.4850 | 2.0797 | O2 | 1.4850 | 2.9369 | Cl3 | 2.0797 | 2.9369 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | P1 | Cl3 | 109.826 |