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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 | -469.225935 |
| Energy at 298.15K | -469.230086 |
| HF Energy | -468.521665 |
| Nuclear repulsion energy | 160.774999 |
| 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' | 3942 | 3797 | ||||
| 2 | A' | 690 | 664 | ||||
| 3 | A' | 626 | 603 | ||||
| 4 | A" | 330 | 318 | ||||
| 5 | A" | 284 | 273 | ||||
| 6 | E' | 3942 | 3797 | ||||
| 6 | E' | 3941 | 3796 | ||||
| 7 | E' | 929 | 895 | ||||
| 7 | E' | 929 | 895 | ||||
| 8 | E' | 641 | 618 | ||||
| 8 | E' | 639 | 615 | ||||
| 9 | E' | 217 | 209 | ||||
| 9 | E' | 213 | 205 | ||||
| 10 | E" | 363 | 350 | ||||
| 10 | E" | 363 | 350 |
| A | B | C |
|---|---|---|
| 0.21508 | 0.21508 | 0.10754 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| O2 | 0.000 | 1.708 | 0.000 |
| O3 | -1.479 | -0.854 | 0.000 |
| O4 | 1.479 | -0.854 | 0.000 |
| H5 | -0.819 | 2.206 | 0.000 |
| H6 | -1.501 | -1.813 | 0.000 |
| H7 | 2.320 | -0.394 | 0.000 |
| Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Al1 | 1.7082 | 1.7082 | 1.7082 | 2.3533 | 2.3533 | 2.3533 | O2 | 1.7082 | 2.9587 | 2.9587 | 0.9587 | 3.8273 | 3.1307 | O3 | 1.7082 | 2.9587 | 2.9587 | 3.1307 | 0.9587 | 3.8273 | O4 | 1.7082 | 2.9587 | 2.9587 | 3.8273 | 3.1307 | 0.9587 | H5 | 2.3533 | 0.9587 | 3.1307 | 3.8273 | 4.0761 | 4.0761 | H6 | 2.3533 | 3.8273 | 0.9587 | 3.1307 | 4.0761 | 4.0761 | H7 | 2.3533 | 3.1307 | 3.8273 | 0.9587 | 4.0761 | 4.0761 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | O2 | H5 | 121.295 | Al1 | O3 | H6 | 121.295 | |
| Al1 | O4 | H7 | 121.295 | O2 | Al1 | O3 | 120.000 | |
| O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |