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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 | C*V | 2Σ |
| hartrees | |
|---|---|
| Energy at 0K | -1870.848414 |
| Energy at 298.15K | -1870.847794 |
| HF Energy | -1870.017585 |
| Nuclear repulsion energy | 104.275890 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Σ | 3220 | 3037 | 585.69 | |||
| 2 | Σ | 439 | 414 | 70.05 | |||
| 3 | Π | 188 | 177 | 5.75 | |||
| 3 | Π | 188 | 177 | 5.75 |
| B |
|---|
| 0.12981 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Zn1 | 0.000 | 0.000 | 0.774 |
| C2 | 0.000 | 0.000 | -1.164 |
| N3 | 0.000 | 0.000 | -2.320 |
| Zn1 | C2 | N3 | |
|---|---|---|---|
| Zn1 | 1.9379 | 3.0946 | C2 | 1.9379 | 1.1567 | N3 | 3.0946 | 1.1567 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Zn1 | C2 | N3 | 180.000 |