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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 | C*V | 1Σ |
| hartrees | |
|---|---|
| Energy at 0K | -93.223883 |
| Energy at 298.15K | -93.223991 |
| HF Energy | -92.894788 |
| Nuclear repulsion energy | 23.595816 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Σ | 3456 | 3351 | ||||
| 2 | Σ | 2011 | 1950 | ||||
| 3 | Π | 739 | 716 | ||||
| 3 | Π | 738 | 716 |
| B |
|---|
| 1.44361 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.509 |
| H2 | 0.000 | 0.000 | -1.580 |
| N3 | 0.000 | 0.000 | 0.662 |
| C1 | H2 | N3 | |
|---|---|---|---|
| C1 | 1.0703 | 1.1715 | H2 | 1.0703 | 2.2419 | N3 | 1.1715 | 2.2419 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | C1 | N3 | 180.000 |