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 | -469.085699 |
Energy at 298.15K | -469.089925 |
HF Energy | -468.426508 |
Nuclear repulsion energy | 158.883966 |
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' | 3908 | 3725 | ||||
2 | A' | 712 | 679 | ||||
3 | A' | 648 | 618 | ||||
4 | A" | 313 | 298 | ||||
5 | A" | 289 | 275 | ||||
6 | E' | 3908 | 3724 | ||||
6 | E' | 3907 | 3724 | ||||
7 | E' | 931 | 888 | ||||
7 | E' | 931 | 887 | ||||
8 | E' | 701 | 668 | ||||
8 | E' | 699 | 666 | ||||
9 | E' | 230 | 219 | ||||
9 | E' | 227 | 216 | ||||
10 | E" | 350 | 334 | ||||
10 | E" | 350 | 334 |
A | B | C |
---|---|---|
0.20986 | 0.20986 | 0.10493 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.732 | 0.000 |
O3 | -1.500 | -0.866 | 0.000 |
O4 | 1.500 | -0.866 | 0.000 |
H5 | -0.849 | 2.189 | 0.000 |
H6 | -1.471 | -1.830 | 0.000 |
H7 | 2.321 | -0.359 | 0.000 |
Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Al1 | 1.7323 | 1.7323 | 1.7323 | 2.3482 | 2.3482 | 2.3482 | O2 | 1.7323 | 3.0003 | 3.0003 | 0.9645 | 3.8542 | 3.1238 | O3 | 1.7323 | 3.0003 | 3.0003 | 3.1238 | 0.9645 | 3.8542 | O4 | 1.7323 | 3.0003 | 3.0003 | 3.8542 | 3.1238 | 0.9645 | H5 | 2.3482 | 0.9645 | 3.1238 | 3.8542 | 4.0671 | 4.0671 | H6 | 2.3482 | 3.8542 | 0.9645 | 3.1238 | 4.0671 | 4.0671 | H7 | 2.3482 | 3.1238 | 3.8542 | 0.9645 | 4.0671 | 4.0671 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | O2 | H5 | 118.276 | Al1 | O3 | H6 | 118.276 | |
Al1 | O4 | H7 | 118.276 | O2 | Al1 | O3 | 120.000 | |
O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |