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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -7016.633207 |
| Energy at 298.15K | -7016.631543 |
| HF Energy | -7016.261017 |
| Nuclear repulsion energy | 160.971298 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 1217 | 1181 | ||||
| 2 | A' | 340 | 330 | ||||
| 3 | A' | 98 | 95 |
| A | B | C |
|---|---|---|
| 2.42533 | 0.07212 | 0.07003 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.520 | -1.977 | 0.000 |
| O2 | -0.455 | -2.760 | 0.000 |
| I3 | 0.000 | 0.678 | 0.000 |
| N1 | O2 | I3 | |
|---|---|---|---|
| N1 | 1.2501 | 2.7055 | O2 | 1.2501 | 3.4678 | I3 | 2.7055 | 3.4678 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | N1 | I3 | 117.688 |