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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 | -426.863475 |
| Energy at 298.15K | -426.862194 |
| HF Energy | -425.919956 |
| Nuclear repulsion energy | 99.156951 |
| 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' | 1875 | 1784 | 529.32 | |||
| 2 | A' | 495 | 471 | 30.11 | |||
| 3 | A' | 235 | 223 | 26.65 |
| A | B | C |
|---|---|---|
| 2.83412 | 0.09223 | 0.08932 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.481 | -1.746 | 0.000 |
| O2 | -0.421 | -2.442 | 0.000 |
| I3 | 0.000 | 0.599 | 0.000 |
| N1 | O2 | I3 | |
|---|---|---|---|
| N1 | 1.1397 | 2.3936 | O2 | 1.1397 | 3.0707 | I3 | 2.3936 | 3.0707 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | N1 | I3 | 116.103 |