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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 | -113.560572 |
| Energy at 298.15K | |
| HF Energy | -113.258383 |
| Nuclear repulsion energy | 26.398603 |
| 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' | 2703 | 2586 | 110.70 | |||
| 2 | A' | 2006 | 1919 | 79.44 | |||
| 3 | A' | 1127 | 1078 | 45.46 |
| A | B | C |
|---|---|---|
| 23.31407 | 1.48532 | 1.39636 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.063 | 0.586 | 0.000 |
| H2 | -0.878 | 1.225 | 0.000 |
| O3 | 0.063 | -0.593 | 0.000 |
| C1 | H2 | O3 | |
|---|---|---|---|
| C1 | 1.1371 | 1.1793 | H2 | 1.1371 | 2.0471 | O3 | 1.1793 | 2.0471 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | C1 | O3 | 124.188 |