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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 | -469.195636 |
| Energy at 298.15K | -469.199811 |
| HF Energy | -468.494590 |
| Nuclear repulsion energy | 161.141175 |
| 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' | 3976 | 3855 | ||||
| 2 | A' | 700 | 679 | ||||
| 3 | A' | 632 | 613 | ||||
| 4 | A" | 322 | 312 | ||||
| 5 | A" | 283 | 274 | ||||
| 6 | E' | 3975 | 3855 | ||||
| 6 | E' | 3975 | 3854 | ||||
| 7 | E' | 947 | 919 | ||||
| 7 | E' | 947 | 918 | ||||
| 8 | E' | 651 | 631 | ||||
| 8 | E' | 648 | 629 | ||||
| 9 | E' | 229 | 222 | ||||
| 9 | E' | 226 | 219 | ||||
| 10 | E" | 350 | 339 | ||||
| 10 | E" | 350 | 339 |
| A | B | C |
|---|---|---|
| 0.21605 | 0.21605 | 0.10802 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| O2 | 0.000 | 1.705 | 0.000 |
| O3 | -1.477 | -0.853 | 0.000 |
| O4 | 1.477 | -0.853 | 0.000 |
| H5 | -0.825 | 2.189 | 0.000 |
| H6 | -1.483 | -1.809 | 0.000 |
| H7 | 2.308 | -0.380 | 0.000 |
| Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Al1 | 1.7051 | 1.7051 | 1.7051 | 2.3390 | 2.3390 | 2.3390 | O2 | 1.7051 | 2.9534 | 2.9534 | 0.9560 | 3.8139 | 3.1105 | O3 | 1.7051 | 2.9534 | 2.9534 | 3.1105 | 0.9560 | 3.8139 | O4 | 1.7051 | 2.9534 | 2.9534 | 3.8139 | 3.1105 | 0.9560 | H5 | 2.3390 | 0.9560 | 3.1105 | 3.8139 | 4.0512 | 4.0512 | H6 | 2.3390 | 3.8139 | 0.9560 | 3.1105 | 4.0512 | 4.0512 | H7 | 2.3390 | 3.1105 | 3.8139 | 0.9560 | 4.0512 | 4.0512 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | O2 | H5 | 120.392 | Al1 | O3 | H6 | 120.392 | |
| Al1 | O4 | H7 | 120.391 | O2 | Al1 | O3 | 120.000 | |
| O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |