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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 | -469.192601 |
| Energy at 298.15K | -469.196804 |
| HF Energy | -468.494943 |
| Nuclear repulsion energy | 161.330815 |
| 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' | 3987 | 3846 | ||||
| 2 | A' | 704 | 679 | ||||
| 3 | A' | 634 | 612 | ||||
| 4 | A" | 331 | 319 | ||||
| 5 | A" | 284 | 274 | ||||
| 6 | E' | 3986 | 3846 | ||||
| 6 | E' | 3986 | 3845 | ||||
| 7 | E' | 952 | 919 | ||||
| 7 | E' | 952 | 919 | ||||
| 8 | E' | 651 | 628 | ||||
| 8 | E' | 649 | 626 | ||||
| 9 | E' | 230 | 222 | ||||
| 9 | E' | 227 | 219 | ||||
| 10 | E" | 354 | 342 | ||||
| 10 | E" | 354 | 342 |
| A | B | C |
|---|---|---|
| 0.21656 | 0.21656 | 0.10828 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| O2 | 0.000 | 1.703 | 0.000 |
| O3 | -1.475 | -0.851 | 0.000 |
| O4 | 1.475 | -0.851 | 0.000 |
| H5 | -0.819 | 2.194 | 0.000 |
| H6 | -1.490 | -1.806 | 0.000 |
| H7 | 2.309 | -0.387 | 0.000 |
| Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Al1 | 1.7026 | 1.7026 | 1.7026 | 2.3416 | 2.3416 | 2.3416 | O2 | 1.7026 | 2.9491 | 2.9491 | 0.9552 | 3.8122 | 3.1145 | O3 | 1.7026 | 2.9491 | 2.9491 | 3.1145 | 0.9552 | 3.8122 | O4 | 1.7026 | 2.9491 | 2.9491 | 3.8122 | 3.1145 | 0.9552 | H5 | 2.3416 | 0.9552 | 3.1145 | 3.8122 | 4.0557 | 4.0557 | H6 | 2.3416 | 3.8122 | 0.9552 | 3.1145 | 4.0557 | 4.0557 | H7 | 2.3416 | 3.1145 | 3.8122 | 0.9552 | 4.0557 | 4.0557 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | O2 | H5 | 120.925 | Al1 | O3 | H6 | 120.925 | |
| Al1 | O4 | H7 | 120.925 | O2 | Al1 | O3 | 120.000 | |
| O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |