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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 | -469.106371 |
| Energy at 298.15K | -469.110536 |
| HF Energy | -468.430090 |
| Nuclear repulsion energy | 160.250083 |
| 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' | 3973 | 3973 | ||||
| 2 | A' | 696 | 696 | ||||
| 3 | A' | 624 | 624 | ||||
| 4 | A" | 336 | 336 | ||||
| 5 | A" | 289 | 289 | ||||
| 6 | E' | 3973 | 3973 | ||||
| 6 | E' | 3973 | 3973 | ||||
| 7 | E' | 932 | 932 | ||||
| 7 | E' | 932 | 932 | ||||
| 8 | E' | 642 | 642 | ||||
| 8 | E' | 640 | 640 | ||||
| 9 | E' | 219 | 219 | ||||
| 9 | E' | 216 | 216 | ||||
| 10 | E" | 367 | 367 | ||||
| 10 | E" | 367 | 367 |
| A | B | C |
|---|---|---|
| 0.21359 | 0.21359 | 0.10679 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| O2 | 0.000 | 1.713 | 0.000 |
| O3 | -1.483 | -0.856 | 0.000 |
| O4 | 1.483 | -0.856 | 0.000 |
| H5 | -0.804 | 2.237 | 0.000 |
| H6 | -1.535 | -1.815 | 0.000 |
| H7 | 2.339 | -0.422 | 0.000 |
| Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Al1 | 1.7128 | 1.7128 | 1.7128 | 2.3772 | 2.3772 | 2.3772 | O2 | 1.7128 | 2.9666 | 2.9666 | 0.9600 | 3.8473 | 3.1670 | O3 | 1.7128 | 2.9666 | 2.9666 | 3.1670 | 0.9600 | 3.8473 | O4 | 1.7128 | 2.9666 | 2.9666 | 3.8473 | 3.1670 | 0.9600 | H5 | 2.3772 | 0.9600 | 3.1670 | 3.8473 | 4.1173 | 4.1173 | H6 | 2.3772 | 3.8473 | 0.9600 | 3.1670 | 4.1173 | 4.1173 | H7 | 2.3772 | 3.1670 | 3.8473 | 0.9600 | 4.1173 | 4.1173 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | O2 | H5 | 123.092 | Al1 | O3 | H6 | 123.092 | |
| Al1 | O4 | H7 | 123.092 | O2 | Al1 | O3 | 120.000 | |
| O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |