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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 | -589.343007 |
| Energy at 298.15K | |
| HF Energy | -588.774854 |
| Nuclear repulsion energy | 87.418125 |
| 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' | 1974 | 1974 | 784.32 | |||
| 2 | A' | 658 | 658 | 155.57 | |||
| 3 | A' | 353 | 353 | 168.58 |
| A | B | C |
|---|---|---|
| 3.00023 | 0.20289 | 0.19004 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -0.522 | -0.899 | 0.000 |
| N2 | 0.000 | 0.942 | 0.000 |
| O3 | 1.110 | 1.085 | 0.000 |
| Cl1 | N2 | O3 | |
|---|---|---|---|
| Cl1 | 1.9132 | 2.5686 | N2 | 1.9132 | 1.1189 | O3 | 2.5686 | 1.1189 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | N2 | O3 | 113.180 |