| |
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 | -664.287109 |
| Energy at 298.15K | -664.288363 |
| HF Energy | -663.550412 |
| Nuclear repulsion energy | 150.868472 |
| 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' | 1756 | 1756 | ||||
| 2 | A' | 847 | 847 | ||||
| 3 | A' | 659 | 659 | ||||
| 4 | A' | 289 | 289 | ||||
| 5 | A' | 239 | 239 | ||||
| 6 | A" | 331 | 331 |
| A | B | C |
|---|---|---|
| 0.59113 | 0.14552 | 0.11677 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -1.255 | -0.208 | 0.000 |
| O2 | 0.000 | 0.963 | 0.000 |
| N3 | 1.411 | 0.338 | 0.000 |
| O4 | 1.432 | -0.816 | 0.000 |
| Cl1 | O2 | N3 | O4 | |
|---|---|---|---|---|
| Cl1 | 1.7166 | 2.7216 | 2.7551 | O2 | 1.7166 | 1.5433 | 2.2841 | N3 | 2.7216 | 1.5433 | 1.1549 | O4 | 2.7551 | 2.2841 | 1.1549 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | O2 | N3 | 113.101 | O2 | N3 | O4 | 114.912 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | Cl | 0.081 | |||
| 2 | O | -0.306 | |||
| 3 | N | 0.321 | |||
| 4 | O | -0.096 |
| 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> | 89.087 |
|---|---|
| (<r2>)1/2 | 9.439 |