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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 | 2A1 |
| hartrees | |
|---|---|
| Energy at 0K | -204.495321 |
| Energy at 298.15K | -204.496380 |
| HF Energy | -204.028714 |
| Nuclear repulsion energy | 65.161984 |
| 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 | 1536 | 1422 | 3.60 | |||
| 2 | A1 | 777 | 719 | 5.94 | |||
| 3 | B2 | 3501 | 3242 | 30408.54 |
| A | B | C |
|---|---|---|
| 8.25639 | 0.43589 | 0.41403 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.319 |
| O2 | 0.000 | 1.100 | -0.139 |
| O3 | 0.000 | -1.100 | -0.139 |
| N1 | O2 | O3 | |
|---|---|---|---|
| N1 | 1.1910 | 1.1910 | O2 | 1.1910 | 2.1991 | O3 | 1.1910 | 2.1991 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | N1 | O3 | 134.785 |
Electronic state