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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C3H | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -466.262289 |
| Energy at 298.15K | -466.266165 |
| HF Energy | -465.851786 |
| Nuclear repulsion energy | 160.706801 |
| 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' | 3732 | 3653 | ||||
| 2 | A' | 776 | 759 | ||||
| 3 | A' | 516 | 505 | ||||
| 4 | A" | 301 | 295 | ||||
| 5 | A" | 250 | 245 | ||||
| 6 | E' | 3731 | 3652 | ||||
| 6 | E' | 3730 | 3651 | ||||
| 7 | E' | 1032 | 1011 | ||||
| 7 | E' | 1032 | 1010 | ||||
| 8 | E' | 537 | 526 | ||||
| 8 | E' | 536 | 525 | ||||
| 9 | E' | 265 | 259 | ||||
| 9 | E' | 265 | 259 | ||||
| 10 | E" | 278 | 273 | ||||
| 10 | E" | 276 | 270 |
| A | B | C |
|---|---|---|
| 0.21528 | 0.21528 | 0.10764 |
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 | -0.725 | 2.352 | 0.000 |
| H6 | -1.674 | -1.804 | 0.000 |
| H7 | 2.399 | -0.548 | 0.000 |
| Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Al1 | 1.6977 | 1.6977 | 1.6977 | 2.4609 | 2.4609 | 2.4609 | O2 | 1.6977 | 2.9405 | 2.9405 | 0.9763 | 3.8810 | 3.2862 | O3 | 1.6977 | 2.9405 | 2.9405 | 3.2862 | 0.9763 | 3.8810 | O4 | 1.6977 | 2.9405 | 2.9405 | 3.8810 | 3.2862 | 0.9763 | H5 | 2.4609 | 0.9763 | 3.2862 | 3.8810 | 4.2624 | 4.2624 | H6 | 2.4609 | 3.8810 | 0.9763 | 3.2862 | 4.2624 | 4.2624 | H7 | 2.4609 | 3.2862 | 3.8810 | 0.9763 | 4.2624 | 4.2624 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | O2 | H5 | 132.055 | Al1 | O3 | H6 | 132.055 | |
| Al1 | O4 | H7 | 132.055 | O2 | Al1 | O3 | 120.000 | |
| O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |