| |
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 | -469.534000 |
| Energy at 298.15K | -469.538126 |
| HF Energy | -468.546916 |
| Nuclear repulsion energy | 161.669453 |
| 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' | 3936 | 3815 | ||||
| 2 | A' | 699 | 678 | ||||
| 3 | A' | 592 | 574 | ||||
| 4 | A" | 335 | 324 | ||||
| 5 | A" | 304 | 294 | ||||
| 6 | E' | 3935 | 3814 | ||||
| 6 | E' | 3934 | 3813 | ||||
| 7 | E' | 935 | 906 | ||||
| 7 | E' | 935 | 906 | ||||
| 8 | E' | 619 | 600 | ||||
| 8 | E' | 617 | 598 | ||||
| 9 | E' | 204 | 198 | ||||
| 9 | E' | 200 | 194 | ||||
| 10 | E" | 368 | 357 | ||||
| 10 | E" | 368 | 357 |
| A | B | C |
|---|---|---|
| 0.21753 | 0.21753 | 0.10876 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| O2 | 0.000 | 1.698 | 0.000 |
| O3 | -1.470 | -0.849 | 0.000 |
| O4 | 1.470 | -0.849 | 0.000 |
| H5 | -0.807 | 2.208 | 0.000 |
| H6 | -1.509 | -1.803 | 0.000 |
| H7 | 2.316 | -0.405 | 0.000 |
| Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Al1 | 1.6976 | 1.6976 | 1.6976 | 2.3512 | 2.3512 | 2.3512 | O2 | 1.6976 | 2.9403 | 2.9403 | 0.9553 | 3.8121 | 3.1281 | O3 | 1.6976 | 2.9403 | 2.9403 | 3.1281 | 0.9553 | 3.8121 | O4 | 1.6976 | 2.9403 | 2.9403 | 3.8121 | 3.1281 | 0.9553 | H5 | 2.3512 | 0.9553 | 3.1281 | 3.8121 | 4.0724 | 4.0724 | H6 | 2.3512 | 3.8121 | 0.9553 | 3.1281 | 4.0724 | 4.0724 | H7 | 2.3512 | 3.1281 | 3.8121 | 0.9553 | 4.0724 | 4.0724 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | O2 | H5 | 122.318 | Al1 | O3 | H6 | 122.318 | |
| Al1 | O4 | H7 | 122.318 | O2 | Al1 | O3 | 120.000 | |
| O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |