Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3H | 1A' |
hartrees | |
---|---|
Energy at 0K | -51.549435 |
Energy at 298.15K | -51.553668 |
HF Energy | -50.929851 |
Nuclear repulsion energy | 53.658406 |
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' | 3873 | 3691 | 0.00 | |||
2 | A' | 705 | 672 | 0.00 | |||
3 | A' | 659 | 628 | 0.00 | |||
4 | A" | 330 | 315 | 521.70 | |||
5 | A" | 287 | 274 | 5.65 | |||
6 | E' | 3872 | 3689 | 112.25 | |||
6 | E' | 3872 | 3689 | 112.25 | |||
7 | E' | 918 | 874 | 167.81 | |||
7 | E' | 918 | 874 | 167.81 | |||
8 | E' | 700 | 667 | 246.29 | |||
8 | E' | 700 | 667 | 246.29 | |||
9 | E' | 219 | 209 | 37.68 | |||
9 | E' | 219 | 209 | 37.68 | |||
10 | E" | 368 | 350 | 0.00 | |||
10 | E" | 368 | 350 | 0.00 |
A | B | C |
---|---|---|
0.21337 | 0.21337 | 0.10668 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.716 | 0.000 |
O3 | -1.486 | -0.858 | 0.000 |
O4 | 1.486 | -0.858 | 0.000 |
H5 | -0.840 | 2.198 | 0.000 |
H6 | -1.483 | -1.827 | 0.000 |
H7 | 2.324 | -0.371 | 0.000 |
Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Al1 | 1.7158 | 1.7158 | 1.7158 | 2.3532 | 2.3532 | 2.3532 | O2 | 1.7158 | 2.9719 | 2.9719 | 0.9689 | 3.8407 | 3.1234 | O3 | 1.7158 | 2.9719 | 2.9719 | 3.1234 | 0.9689 | 3.8407 | O4 | 1.7158 | 2.9719 | 2.9719 | 3.8407 | 3.1234 | 0.9689 | H5 | 2.3532 | 0.9689 | 3.1234 | 3.8407 | 4.0759 | 4.0759 | H6 | 2.3532 | 3.8407 | 0.9689 | 3.1234 | 4.0759 | 4.0759 | H7 | 2.3532 | 3.1234 | 3.8407 | 0.9689 | 4.0759 | 4.0759 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | O2 | H5 | 119.847 | Al1 | O3 | H6 | 119.847 | |
Al1 | O4 | H7 | 119.847 | O2 | Al1 | O3 | 120.000 | |
O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |