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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 | -146.778560 |
| Energy at 298.15K | -146.778317 |
| HF Energy | -146.467404 |
| Nuclear repulsion energy | 50.201334 |
| 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 | 1421 | 1363 | 12.69 | |||
| 2 | A1 | 890 | 854 | 28.85 | |||
| 3 | B2 | 885 | 849 | 2.49 |
| A | B | C |
|---|---|---|
| 1.38987 | 1.18680 | 0.64017 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.910 |
| N2 | 0.000 | 0.658 | -0.390 |
| N3 | 0.000 | -0.658 | -0.390 |
| C1 | N2 | N3 | |
|---|---|---|---|
| C1 | 1.4574 | 1.4574 | N2 | 1.4574 | 1.3162 | N3 | 1.4574 | 1.3162 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | N3 | 63.156 | C1 | N3 | N2 | 63.156 | |
| N2 | C1 | N3 | 53.687 |