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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 | -469.015770 |
| Energy at 298.15K | -469.019951 |
| HF Energy | -468.390933 |
| Nuclear repulsion energy | 160.369564 |
| 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' | 3836 | 3680 | ||||
| 2 | A' | 708 | 679 | ||||
| 3 | A' | 664 | 637 | ||||
| 4 | A" | 324 | 311 | ||||
| 5 | A" | 269 | 259 | ||||
| 6 | E' | 3836 | 3680 | ||||
| 6 | E' | 3836 | 3679 | ||||
| 7 | E' | 951 | 912 | ||||
| 7 | E' | 951 | 912 | ||||
| 8 | E' | 701 | 672 | ||||
| 8 | E' | 698 | 670 | ||||
| 9 | E' | 232 | 223 | ||||
| 9 | E' | 229 | 220 | ||||
| 10 | E" | 343 | 329 | ||||
| 10 | E" | 343 | 329 |
| A | B | C |
|---|---|---|
| 0.21428 | 0.21428 | 0.10714 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| O2 | 0.000 | 1.712 | 0.000 |
| O3 | -1.483 | -0.856 | 0.000 |
| O4 | 1.483 | -0.856 | 0.000 |
| H5 | -0.842 | 2.191 | 0.000 |
| H6 | -1.476 | -1.825 | 0.000 |
| H7 | 2.318 | -0.366 | 0.000 |
| Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Al1 | 1.7123 | 1.7123 | 1.7123 | 2.3470 | 2.3470 | 2.3470 | O2 | 1.7123 | 2.9658 | 2.9658 | 0.9685 | 3.8326 | 3.1135 | O3 | 1.7123 | 2.9658 | 2.9658 | 3.1135 | 0.9685 | 3.8326 | O4 | 1.7123 | 2.9658 | 2.9658 | 3.8326 | 3.1135 | 0.9685 | H5 | 2.3470 | 0.9685 | 3.1135 | 3.8326 | 4.0650 | 4.0650 | H6 | 2.3470 | 3.8326 | 0.9685 | 3.1135 | 4.0650 | 4.0650 | H7 | 2.3470 | 3.1135 | 3.8326 | 0.9685 | 4.0650 | 4.0650 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | O2 | H5 | 119.601 | Al1 | O3 | H6 | 119.601 | |
| Al1 | O4 | H7 | 119.602 | O2 | Al1 | O3 | 120.000 | |
| O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |