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 | -469.058819 |
Energy at 298.15K | -469.062960 |
HF Energy | -468.429596 |
Nuclear repulsion energy | 159.913769 |
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' | 3974 | 3738 | 0.00 | |||
2 | A' | 691 | 650 | 0.00 | |||
3 | A' | 622 | 585 | 0.00 | |||
4 | A" | 331 | 311 | 506.97 | |||
5 | A" | 287 | 270 | 8.36 | |||
6 | E' | 3973 | 3737 | 142.70 | |||
6 | E' | 3973 | 3737 | 142.70 | |||
7 | E' | 922 | 867 | 198.43 | |||
7 | E' | 922 | 867 | 198.43 | |||
8 | E' | 640 | 602 | 247.86 | |||
8 | E' | 640 | 602 | 247.86 | |||
9 | E' | 216 | 203 | 39.19 | |||
9 | E' | 216 | 203 | 39.19 | |||
10 | E" | 366 | 345 | 0.00 | |||
10 | E" | 366 | 345 | 0.00 |
A | B | C |
---|---|---|
0.21267 | 0.21267 | 0.10633 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.717 | 0.000 |
O3 | -1.487 | -0.858 | 0.000 |
O4 | 1.487 | -0.858 | 0.000 |
H5 | -0.807 | 2.239 | 0.000 |
H6 | -1.536 | -1.818 | 0.000 |
H7 | 2.343 | -0.421 | 0.000 |
Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Al1 | 1.7167 | 1.7167 | 1.7167 | 2.3802 | 2.3802 | 2.3802 | O2 | 1.7167 | 2.9733 | 2.9733 | 0.9614 | 3.8543 | 3.1713 | O3 | 1.7167 | 2.9733 | 2.9733 | 3.1713 | 0.9614 | 3.8543 | O4 | 1.7167 | 2.9733 | 2.9733 | 3.8543 | 3.1713 | 0.9614 | H5 | 2.3802 | 0.9614 | 3.1713 | 3.8543 | 4.1226 | 4.1226 | H6 | 2.3802 | 3.8543 | 0.9614 | 3.1713 | 4.1226 | 4.1226 | H7 | 2.3802 | 3.1713 | 3.8543 | 0.9614 | 4.1226 | 4.1226 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | O2 | H5 | 122.926 | Al1 | O3 | H6 | 122.926 | |
Al1 | O4 | H7 | 122.926 | O2 | Al1 | O3 | 120.000 | |
O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |