| |
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 cis | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -660.765042 |
| Energy at 298.15K | -660.766322 |
| HF Energy | -660.215348 |
| Nuclear repulsion energy | 146.165469 |
| 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' | 1276 | 1276 | ||||
| 2 | A' | 776 | 776 | ||||
| 3 | A' | 607 | 607 | ||||
| 4 | A' | 436 | 436 | ||||
| 5 | A' | 235 | 235 | ||||
| 6 | A" | 292 | 292 |
| A | B | C |
|---|---|---|
| 0.51376 | 0.14372 | 0.11231 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -1.261 | -0.189 | 0.000 |
| O2 | 0.000 | 1.042 | 0.000 |
| N3 | 1.463 | 0.309 | 0.000 |
| O4 | 1.399 | -0.910 | 0.000 |
| Cl1 | O2 | N3 | O4 | |
|---|---|---|---|---|
| Cl1 | 1.7626 | 2.7696 | 2.7564 | O2 | 1.7626 | 1.6369 | 2.4018 | N3 | 2.7696 | 1.6369 | 1.2201 | O4 | 2.7564 | 2.4018 | 1.2201 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | O2 | N3 | 109.058 | O2 | N3 | O4 | 113.623 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | Cl | 0.145 | |||
| 2 | O | -0.358 | |||
| 3 | N | 0.464 | |||
| 4 | O | -0.251 |
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 92.035 |
|---|---|
| (<r2>)1/2 | 9.593 |