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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 | -147.476420 |
| Energy at 298.15K | -147.476256 |
| HF Energy | -147.476420 |
| Nuclear repulsion energy | 52.113763 |
| 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 | 1600 | 1541 | 14.99 | |||
| 2 | A1 | 1135 | 1093 | 19.45 | |||
| 3 | B2 | 1020 | 982 | 0.37 |
| A | B | C |
|---|---|---|
| 1.45824 | 1.31611 | 0.69177 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.864 |
| N2 | 0.000 | 0.642 | -0.370 |
| N3 | 0.000 | -0.642 | -0.370 |
| C1 | N2 | N3 | |
|---|---|---|---|
| C1 | 1.3919 | 1.3919 | N2 | 1.3919 | 1.2850 | N3 | 1.3919 | 1.2850 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | N3 | 62.512 | C1 | N3 | N2 | 62.512 | |
| N2 | C1 | N3 | 54.977 |