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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 | -147.044818 |
| Energy at 298.15K | -147.044678 |
| HF Energy | -146.646256 |
| Nuclear repulsion energy | 52.782122 |
| 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 | 1734 | 1611 | 15.69 | |||
| 2 | A1 | 1222 | 1135 | 22.17 | |||
| 3 | B2 | 1103 | 1025 | 0.27 |
| A | B | C |
|---|---|---|
| 1.50055 | 1.34557 | 0.70942 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.855 |
| N2 | 0.000 | 0.633 | -0.366 |
| N3 | 0.000 | -0.633 | -0.366 |
| C1 | N2 | N3 | |
|---|---|---|---|
| C1 | 1.3757 | 1.3757 | N2 | 1.3757 | 1.2667 | N3 | 1.3757 | 1.2667 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | N3 | 62.588 | C1 | N3 | N2 | 62.588 | |
| N2 | C1 | N3 | 54.825 |