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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS cis | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -93.533081 |
| Energy at 298.15K | -93.534362 |
| HF Energy | -93.339563 |
| Nuclear repulsion energy | 27.757959 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3390 | 3390 | ||||
| 2 | A' | 3025 | 3025 | ||||
| 3 | A' | 1805 | 1805 | ||||
| 4 | A' | 1038 | 1038 | ||||
| 5 | A' | 820 | 820 | ||||
| 6 | A" | 912 | 912 |
| A | B | C |
|---|---|---|
| 14.79986 | 1.22933 | 1.13505 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.104 | 0.655 | 0.000 |
| N2 | 0.104 | -0.591 | 0.000 |
| H3 | -0.660 | 1.448 | 0.000 |
| H4 | -0.693 | -1.240 | 0.000 |
| C1 | N2 | H3 | H4 | |
|---|---|---|---|---|
| C1 | 1.2466 | 1.1015 | 2.0563 | N2 | 1.2466 | 2.1782 | 1.0278 | H3 | 1.1015 | 2.1782 | 2.6889 | H4 | 2.0563 | 1.0278 | 2.6889 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H4 | 129.157 | H3 | C1 | N2 | 136.064 |