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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 | -506.772170 |
| Energy at 298.15K | -506.773138 |
| HF Energy | -506.369340 |
| Nuclear repulsion energy | 81.829523 |
| 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 | 2325 | 2148 | 424.60 | |||
| 2 | Σ | 720 | 665 | 64.24 | |||
| 3 | Π | 472 | 436 | 0.83 | |||
| 3 | Π | 472 | 436 | 0.83 |
| B |
|---|
| 0.21399 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | -1.714 |
| N2 | 0.000 | 0.000 | -0.596 |
| S3 | 0.000 | 0.000 | 1.011 |
| N1 | N2 | S3 | |
|---|---|---|---|
| N1 | 1.1183 | 2.7248 | N2 | 1.1183 | 1.6066 | S3 | 2.7248 | 1.6066 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | S3 | 180.000 |