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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 | -147.088446 |
| Energy at 298.15K | -147.088296 |
| HF Energy | -146.644530 |
| Nuclear repulsion energy | 52.343205 |
| 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 | 1668 | 1593 | 14.64 | |||
| 2 | A1 | 1168 | 1116 | 20.63 | |||
| 3 | B2 | 1076 | 1027 | 0.62 |
| A | B | C |
|---|---|---|
| 1.47796 | 1.32112 | 0.69757 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.863 |
| N2 | 0.000 | 0.638 | -0.370 |
| N3 | 0.000 | -0.638 | -0.370 |
| C1 | N2 | N3 | |
|---|---|---|---|
| C1 | 1.3879 | 1.3879 | N2 | 1.3879 | 1.2764 | N3 | 1.3879 | 1.2764 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | N3 | 62.625 | C1 | N3 | N2 | 62.625 | |
| N2 | C1 | N3 | 54.751 |