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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 | -506.932610 |
| Energy at 298.15K | -506.933546 |
| HF Energy | -506.401556 |
| Nuclear repulsion energy | 81.360765 |
| 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 | 1813 | 1758 | ||||
| 2 | Σ | 815 | 791 | ||||
| 3 | Π | 427 | 414 | ||||
| 3 | Π | 427 | 414 |
| B |
|---|
| 0.21256 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | -1.736 |
| N2 | 0.000 | 0.000 | -0.571 |
| S3 | 0.000 | 0.000 | 1.009 |
| N1 | N2 | S3 | |
|---|---|---|---|
| N1 | 1.1644 | 2.7447 | N2 | 1.1644 | 1.5804 | S3 | 2.7447 | 1.5804 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | S3 | 180.000 |