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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 | -506.848624 |
| Energy at 298.15K | -506.849628 |
| HF Energy | -506.351760 |
| Nuclear repulsion energy | 81.669616 |
| 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 | 1819 | 1700 | 468.02 | |||
| 2 | Σ | 850 | 794 | 27.38 | |||
| 3 | Π | 464 | 434 | 0.00 | |||
| 3 | Π | 464 | 434 | 0.00 |
| B |
|---|
| 0.21435 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | -1.733 |
| N2 | 0.000 | 0.000 | -0.560 |
| S3 | 0.000 | 0.000 | 1.003 |
| N1 | N2 | S3 | |
|---|---|---|---|
| N1 | 1.1731 | 2.7365 | N2 | 1.1731 | 1.5635 | S3 | 2.7365 | 1.5635 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | S3 | 180.000 |