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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 cis | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -664.137111 |
| Energy at 298.15K | -664.138532 |
| HF Energy | -663.455491 |
| Nuclear repulsion energy | 151.915603 |
| 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' | 1685 | 1685 | ||||
| 2 | A' | 868 | 868 | ||||
| 3 | A' | 659 | 659 | ||||
| 4 | A' | 392 | 392 | ||||
| 5 | A' | 254 | 254 | ||||
| 6 | A" | 366 | 366 |
| A | B | C |
|---|---|---|
| 0.58698 | 0.15013 | 0.11955 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -1.236 | -0.244 | 0.000 |
| O2 | 0.000 | 0.956 | 0.000 |
| N3 | 1.366 | 0.396 | 0.000 |
| O4 | 1.431 | -0.784 | 0.000 |
| Cl1 | O2 | N3 | O4 | |
|---|---|---|---|---|
| Cl1 | 1.7225 | 2.6797 | 2.7209 | O2 | 1.7225 | 1.4764 | 2.2526 | N3 | 2.6797 | 1.4764 | 1.1818 | O4 | 2.7209 | 2.2526 | 1.1818 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | O2 | N3 | 113.572 | O2 | N3 | O4 | 115.416 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | Cl | 0.243 | |||
| 2 | O | -0.489 | |||
| 3 | N | 0.480 | |||
| 4 | O | -0.234 |
| 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> | 87.366 |
|---|---|
| (<r2>)1/2 | 9.347 |