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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 | C3H | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -469.183386 |
| Energy at 298.15K | -469.187582 |
| HF Energy | -468.469470 |
| Nuclear repulsion energy | 158.972965 |
| 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' | 3898 | 3898 | ||||
| 2 | A' | 699 | 699 | ||||
| 3 | A' | 635 | 635 | ||||
| 4 | A" | 325 | 325 | ||||
| 5 | A" | 285 | 285 | ||||
| 6 | E' | 3898 | 3898 | ||||
| 6 | E' | 3898 | 3898 | ||||
| 7 | E' | 902 | 902 | ||||
| 7 | E' | 902 | 902 | ||||
| 8 | E' | 680 | 680 | ||||
| 8 | E' | 678 | 678 | ||||
| 9 | E' | 219 | 219 | ||||
| 9 | E' | 216 | 216 | ||||
| 10 | E" | 359 | 359 | ||||
| 10 | E" | 359 | 359 |
| A | B | C |
|---|---|---|
| 0.21002 | 0.21002 | 0.10501 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| O2 | 0.000 | 1.729 | 0.000 |
| O3 | -1.498 | -0.865 | 0.000 |
| O4 | 1.498 | -0.865 | 0.000 |
| H5 | -0.826 | 2.224 | 0.000 |
| H6 | -1.513 | -1.827 | 0.000 |
| H7 | 2.339 | -0.397 | 0.000 |
| Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Al1 | 1.7295 | 1.7294 | 1.7294 | 2.3722 | 2.3721 | 2.3721 | O2 | 1.7295 | 2.9955 | 2.9955 | 0.9623 | 3.8649 | 3.1608 | O3 | 1.7294 | 2.9955 | 2.9955 | 3.1608 | 0.9623 | 3.8649 | O4 | 1.7294 | 2.9955 | 2.9955 | 3.8649 | 3.1608 | 0.9623 | H5 | 2.3722 | 0.9623 | 3.1608 | 3.8649 | 4.1087 | 4.1087 | H6 | 2.3721 | 3.8649 | 0.9623 | 3.1608 | 4.1087 | 4.1087 | H7 | 2.3721 | 3.1608 | 3.8649 | 0.9623 | 4.1087 | 4.1087 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | O2 | H5 | 120.912 | Al1 | O3 | H6 | 120.912 | |
| Al1 | O4 | H7 | 120.912 | O2 | Al1 | O3 | 120.000 | |
| O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |