| |
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 | C3H | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -469.085699 |
| Energy at 298.15K | -469.089925 |
| HF Energy | -468.426508 |
| Nuclear repulsion energy | 158.883966 |
| 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' | 3908 | 3725 | ||||
| 2 | A' | 712 | 679 | ||||
| 3 | A' | 648 | 618 | ||||
| 4 | A" | 313 | 298 | ||||
| 5 | A" | 289 | 275 | ||||
| 6 | E' | 3908 | 3724 | ||||
| 6 | E' | 3907 | 3724 | ||||
| 7 | E' | 931 | 888 | ||||
| 7 | E' | 931 | 887 | ||||
| 8 | E' | 701 | 668 | ||||
| 8 | E' | 699 | 666 | ||||
| 9 | E' | 230 | 219 | ||||
| 9 | E' | 227 | 216 | ||||
| 10 | E" | 350 | 334 | ||||
| 10 | E" | 350 | 334 |
| A | B | C |
|---|---|---|
| 0.20986 | 0.20986 | 0.10493 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| O2 | 0.000 | 1.732 | 0.000 |
| O3 | -1.500 | -0.866 | 0.000 |
| O4 | 1.500 | -0.866 | 0.000 |
| H5 | -0.849 | 2.189 | 0.000 |
| H6 | -1.471 | -1.830 | 0.000 |
| H7 | 2.321 | -0.359 | 0.000 |
| Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Al1 | 1.7323 | 1.7323 | 1.7323 | 2.3482 | 2.3482 | 2.3482 | O2 | 1.7323 | 3.0003 | 3.0003 | 0.9645 | 3.8542 | 3.1238 | O3 | 1.7323 | 3.0003 | 3.0003 | 3.1238 | 0.9645 | 3.8542 | O4 | 1.7323 | 3.0003 | 3.0003 | 3.8542 | 3.1238 | 0.9645 | H5 | 2.3482 | 0.9645 | 3.1238 | 3.8542 | 4.0671 | 4.0671 | H6 | 2.3482 | 3.8542 | 0.9645 | 3.1238 | 4.0671 | 4.0671 | H7 | 2.3482 | 3.1238 | 3.8542 | 0.9645 | 4.0671 | 4.0671 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | O2 | H5 | 118.276 | Al1 | O3 | H6 | 118.276 | |
| Al1 | O4 | H7 | 118.276 | O2 | Al1 | O3 | 120.000 | |
| O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |