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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 | 2Π |
| hartrees | |
|---|---|
| Energy at 0K | -2452.201279 |
| Energy at 298.15K | -2452.199526 |
| HF Energy | -2451.927522 |
| Nuclear repulsion energy | 76.225533 |
| 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 | 1048 | 983 | 15.48 |
| B |
|---|
| 0.51825 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | -1.370 |
| Se2 | 0.000 | 0.000 | 0.282 |
| N1 | Se2 | |
|---|---|---|
| N1 | 1.6523 | Se2 | 1.6523 |