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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 | 1Σ |
| hartrees | |
|---|---|
| Energy at 0K | -691.767974 |
| Energy at 298.15K | |
| HF Energy | -691.456252 |
| Nuclear repulsion energy | 67.224110 |
| A | B | C |
|---|---|---|
| 1.83129 | 0.15751 | 0.14503 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| K1 | 0.000 | 1.064 | 0.000 |
| C2 | 0.643 | -1.621 | 0.000 |
| N3 | -0.551 | -1.498 | 0.000 |
| K1 | C2 | N3 | |
|---|---|---|---|
| K1 | 2.7608 | 2.6201 | C2 | 2.7608 | 1.2005 | N3 | 2.6201 | 1.2005 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| K1 | C2 | N3 | 70.633 | K1 | N3 | C2 | 83.756 | |
| C2 | K1 | N3 | 25.611 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | K | 0.934 | |||
| 2 | C | -0.311 | |||
| 3 | N | -0.623 |
| 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> | 73.931 |
|---|---|
| (<r2>)1/2 | 8.598 |