| |
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 | -113.702085 |
| Energy at 298.15K | |
| HF Energy | -113.302584 |
| Nuclear repulsion energy | 26.617160 |
| 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' | 2744 | 2616 | 71.84 | |||
| 2 | A' | 1954 | 1863 | 88.87 | |||
| 3 | A' | 1130 | 1077 | 39.35 |
| A | B | C |
|---|---|---|
| 24.68417 | 1.50461 | 1.41816 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.061 | 0.582 | 0.000 |
| H2 | -0.854 | 1.222 | 0.000 |
| O3 | 0.061 | -0.589 | 0.000 |
| C1 | H2 | O3 | |
|---|---|---|---|
| C1 | 1.1163 | 1.1713 | H2 | 1.1163 | 2.0291 | O3 | 1.1713 | 2.0291 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | C1 | O3 | 124.992 |