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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 | -147.118447 |
| Energy at 298.15K | -147.118287 |
| HF Energy | -146.625478 |
| Nuclear repulsion energy | 52.167866 |
| 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 | 1620 | 1535 | 13.38 | |||
| 2 | A1 | 1145 | 1085 | 17.61 | |||
| 3 | B2 | 1029 | 974 | 0.36 |
| A | B | C |
|---|---|---|
| 1.46737 | 1.31296 | 0.69294 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.865 |
| N2 | 0.000 | 0.640 | -0.371 |
| N3 | 0.000 | -0.640 | -0.371 |
| C1 | N2 | N3 | |
|---|---|---|---|
| C1 | 1.3923 | 1.3923 | N2 | 1.3923 | 1.2810 | N3 | 1.3923 | 1.2810 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | N3 | 62.613 | C1 | N3 | N2 | 62.613 | |
| N2 | C1 | N3 | 54.774 |