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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 | -1861.275110 |
| Energy at 298.15K | -1861.274681 |
| HF Energy | -1860.945401 |
| Nuclear repulsion energy | 112.185076 |
| 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 | 2210 | 2057 | 226.11 | |||
| 2 | Σ | 568 | 528 | 60.35 | |||
| 3 | Π | 222 | 207 | 0.00 | |||
| 3 | Π | 222 | 207 | 0.00 |
| B |
|---|
| 0.15147 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Zn1 | 0.000 | 0.000 | 0.711 |
| N2 | 0.000 | 0.000 | -1.095 |
| C3 | 0.000 | 0.000 | -2.278 |
| Zn1 | N2 | C3 | |
|---|---|---|---|
| Zn1 | 1.8063 | 2.9889 | N2 | 1.8063 | 1.1826 | C3 | 2.9889 | 1.1826 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Zn1 | N2 | C3 | 180.000 |