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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 | -1871.206867 |
| Energy at 298.15K | -1871.206265 |
| HF Energy | -1870.134677 |
| Nuclear repulsion energy | 103.240883 |
| 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 | 2687 | 2687 | 14.82 | |||
| 2 | Σ | 417 | 417 | 71.26 | |||
| 3 | Π | 202 | 202 | 3.27 | |||
| 3 | Π | 202 | 202 | 3.27 |
| B |
|---|
| 0.12709 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Zn1 | 0.000 | 0.000 | 0.783 |
| C2 | 0.000 | 0.000 | -1.190 |
| N3 | 0.000 | 0.000 | -2.337 |
| Zn1 | C2 | N3 | |
|---|---|---|---|
| Zn1 | 1.9738 | 3.1209 | C2 | 1.9738 | 1.1471 | N3 | 3.1209 | 1.1471 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Zn1 | C2 | N3 | 180.000 |