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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 | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -113.576407 |
| Energy at 298.15K | -113.576259 |
| HF Energy | -113.257010 |
| Nuclear repulsion energy | 26.179501 |
| 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' | 2645 | 2589 | ||||
| 2 | A' | 1890 | 1850 | ||||
| 3 | A' | 1118 | 1094 |
| A | B | C |
|---|---|---|
| 23.00133 | 1.46070 | 1.37348 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.063 | 0.592 | 0.000 |
| H2 | -0.883 | 1.229 | 0.000 |
| O3 | 0.063 | -0.598 | 0.000 |
| C1 | H2 | O3 | |
|---|---|---|---|
| C1 | 1.1404 | 1.1904 | H2 | 1.1404 | 2.0576 | O3 | 1.1904 | 2.0576 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | C1 | O3 | 123.948 |