| |
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 |
|---|
| hartrees | |
|---|---|
| Energy at 0K | |
| Energy at 298.15K | 0.067769 |
| HF Energy | 0.067769 |
| Nuclear repulsion energy | 44.787296 |
| 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 | 2486 | 2371 | 7.36 | |||
| 2 | Σ | 564 | 538 | 0.83 | |||
| 3 | Π | 408 | 389 | 0.06 | |||
| 3 | Π | 408 | 389 | 0.06 |
| B |
|---|
| 0.11285 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| I1 | 0.000 | 0.000 | 0.503 |
| C2 | 0.000 | 0.000 | -1.424 |
| N3 | 0.000 | 0.000 | -2.586 |
| I1 | C2 | N3 | |
|---|---|---|---|
| I1 | 1.9270 | 3.0893 | C2 | 1.9270 | 1.1623 | N3 | 3.0893 | 1.1623 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| I1 | C2 | N3 | 180.000 |