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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 | -112.813230 |
| Energy at 298.15K | |
| HF Energy | -112.596741 |
| Nuclear repulsion energy | 25.684020 |
| 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' | 2754 | 2754 | ||||
| 2 | A' | 1724 | 1724 | ||||
| 3 | A' | 1116 | 1116 |
| A | B | C |
|---|---|---|
| 25.35478 | 1.38970 | 1.31749 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.060 | 0.607 | 0.000 |
| H2 | -0.841 | 1.266 | 0.000 |
| O3 | 0.060 | -0.614 | 0.000 |
| C1 | H2 | O3 | |
|---|---|---|---|
| C1 | 1.1160 | 1.2207 | H2 | 1.1160 | 2.0842 | O3 | 1.2207 | 2.0842 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | C1 | O3 | 126.178 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | 0.260 | |||
| 2 | H | 0.219 | |||
| 3 | O | -0.479 |
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 14.567 |
|---|---|
| (<r2>)1/2 | 3.817 |