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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 | -7016.756823 |
| Energy at 298.15K | -7016.755544 |
| HF Energy | -7016.364530 |
| Nuclear repulsion energy | 180.515280 |
| 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' | 1587 | 1587 | 701.11 | |||
| 2 | A' | 506 | 506 | 34.65 | |||
| 3 | A' | 235 | 235 | 23.94 |
| A | B | C |
|---|---|---|
| 2.61788 | 0.09256 | 0.08940 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.501 | -1.737 | 0.000 |
| O2 | -0.438 | -2.442 | 0.000 |
| I3 | 0.000 | 0.598 | 0.000 |
| N1 | O2 | I3 | |
|---|---|---|---|
| N1 | 1.1741 | 2.3877 | O2 | 1.1741 | 3.0714 | I3 | 2.3877 | 3.0714 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | N1 | I3 | 114.823 |