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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 | -469.378933 |
| Energy at 298.15K | -469.383117 |
| HF Energy | -468.494727 |
| Nuclear repulsion energy | 161.236817 |
| 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' | 3980 | 3827 | ||||
| 2 | A' | 702 | 675 | ||||
| 3 | A' | 631 | 607 | ||||
| 4 | A" | 324 | 311 | ||||
| 5 | A" | 284 | 273 | ||||
| 6 | E' | 3980 | 3826 | ||||
| 6 | E' | 3979 | 3826 | ||||
| 7 | E' | 950 | 914 | ||||
| 7 | E' | 950 | 914 | ||||
| 8 | E' | 650 | 625 | ||||
| 8 | E' | 648 | 623 | ||||
| 9 | E' | 230 | 221 | ||||
| 9 | E' | 226 | 218 | ||||
| 10 | E" | 352 | 339 | ||||
| 10 | E" | 352 | 339 |
| A | B | C |
|---|---|---|
| 0.21630 | 0.21630 | 0.10815 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| O2 | 0.000 | 1.704 | 0.000 |
| O3 | -1.476 | -0.852 | 0.000 |
| O4 | 1.476 | -0.852 | 0.000 |
| H5 | -0.823 | 2.189 | 0.000 |
| H6 | -1.484 | -1.807 | 0.000 |
| H7 | 2.307 | -0.382 | 0.000 |
| Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Al1 | 1.7040 | 1.7040 | 1.7040 | 2.3388 | 2.3388 | 2.3388 | O2 | 1.7040 | 2.9515 | 2.9515 | 0.9555 | 3.8123 | 3.1103 | O3 | 1.7040 | 2.9515 | 2.9515 | 3.1103 | 0.9555 | 3.8123 | O4 | 1.7040 | 2.9515 | 2.9515 | 3.8123 | 3.1103 | 0.9555 | H5 | 2.3388 | 0.9555 | 3.1103 | 3.8123 | 4.0508 | 4.0508 | H6 | 2.3388 | 3.8123 | 0.9555 | 3.1103 | 4.0508 | 4.0508 | H7 | 2.3388 | 3.1103 | 3.8123 | 0.9555 | 4.0508 | 4.0508 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | O2 | H5 | 120.505 | Al1 | O3 | H6 | 120.505 | |
| Al1 | O4 | H7 | 120.505 | O2 | Al1 | O3 | 120.000 | |
| O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |