| |
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 | -6979.999303 |
| Energy at 298.15K | -6979.996969 |
| HF Energy | -6979.670890 |
| Nuclear repulsion energy | 161.471131 |
| 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 | 2018 | 2018 | ||||
| 2 | Σ | 494 | 494 | ||||
| 3 | Π | 346 | 346 | ||||
| 3 | Π | 346 | 346 |
| B |
|---|
| 0.10202 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| I1 | 0.000 | 0.000 | 0.530 |
| C2 | 0.000 | 0.000 | -1.516 |
| N3 | 0.000 | 0.000 | -2.711 |
| I1 | C2 | N3 | |
|---|---|---|---|
| I1 | 2.0452 | 3.2401 | C2 | 2.0452 | 1.1950 | N3 | 3.2401 | 1.1950 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| I1 | C2 | N3 | 180.000 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | I | 0.341 | |||
| 2 | C | 0.088 | |||
| 3 | N | -0.430 |
| 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> | 106.251 |
|---|---|
| (<r2>)1/2 | 10.308 |