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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 | -469.086720 |
| Energy at 298.15K | -469.090931 |
| HF Energy | -468.426219 |
| Nuclear repulsion energy | 158.757487 |
| 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' | 3904 | 3775 | ||||
| 2 | A' | 712 | 688 | ||||
| 3 | A' | 645 | 623 | ||||
| 4 | A" | 308 | 298 | ||||
| 5 | A" | 288 | 279 | ||||
| 6 | E' | 3903 | 3774 | ||||
| 6 | E' | 3903 | 3774 | ||||
| 7 | E' | 928 | 898 | ||||
| 7 | E' | 928 | 897 | ||||
| 8 | E' | 701 | 678 | ||||
| 8 | E' | 699 | 676 | ||||
| 9 | E' | 229 | 222 | ||||
| 9 | E' | 227 | 219 | ||||
| 10 | E" | 348 | 336 | ||||
| 10 | E" | 348 | 336 |
| A | B | C |
|---|---|---|
| 0.20951 | 0.20951 | 0.10476 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| O2 | 0.000 | 1.734 | 0.000 |
| O3 | -1.502 | -0.867 | 0.000 |
| O4 | 1.502 | -0.867 | 0.000 |
| H5 | -0.854 | 2.184 | 0.000 |
| H6 | -1.465 | -1.831 | 0.000 |
| H7 | 2.318 | -0.353 | 0.000 |
| Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Al1 | 1.7341 | 1.7341 | 1.7341 | 2.3450 | 2.3450 | 2.3450 | O2 | 1.7341 | 3.0036 | 3.0036 | 0.9649 | 3.8545 | 3.1193 | O3 | 1.7341 | 3.0036 | 3.0036 | 3.1193 | 0.9649 | 3.8545 | O4 | 1.7341 | 3.0036 | 3.0036 | 3.8545 | 3.1193 | 0.9649 | H5 | 2.3450 | 0.9649 | 3.1193 | 3.8545 | 4.0617 | 4.0617 | H6 | 2.3450 | 3.8545 | 0.9649 | 3.1193 | 4.0617 | 4.0617 | H7 | 2.3450 | 3.1193 | 3.8545 | 0.9649 | 4.0617 | 4.0617 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | O2 | H5 | 117.801 | Al1 | O3 | H6 | 117.801 | |
| Al1 | O4 | H7 | 117.801 | O2 | Al1 | O3 | 120.000 | |
| O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |