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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -147.176714 |
| Energy at 298.15K | -147.176565 |
| HF Energy | -146.665072 |
| Nuclear repulsion energy | 52.499697 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 1649 | 1578 | 13.75 | |||
| 2 | A1 | 1163 | 1113 | 24.62 | |||
| 3 | B2 | 1073 | 1027 | 0.23 |
| A | B | C |
|---|---|---|
| 1.48686 | 1.32898 | 0.70175 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.860 |
| N2 | 0.000 | 0.636 | -0.369 |
| N3 | 0.000 | -0.636 | -0.369 |
| C1 | N2 | N3 | |
|---|---|---|---|
| C1 | 1.3838 | 1.3838 | N2 | 1.3838 | 1.2725 | N3 | 1.3838 | 1.2725 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | N3 | 62.625 | C1 | N3 | N2 | 62.625 | |
| N2 | C1 | N3 | 54.749 |