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 | -469.344659 |
Energy at 298.15K | -469.348928 |
HF Energy | -468.496159 |
Nuclear repulsion energy | 162.108398 |
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' | 4083 | 4083 | 0.00 | |||
2 | A' | 721 | 721 | 0.00 | |||
3 | A' | 635 | 635 | 0.00 | |||
4 | A" | 349 | 349 | 522.67 | |||
5 | A" | 290 | 290 | 8.73 | |||
6 | E' | 4082 | 4082 | 106.58 | |||
6 | E' | 4082 | 4082 | 106.58 | |||
7 | E' | 973 | 973 | 183.78 | |||
7 | E' | 973 | 973 | 183.78 | |||
8 | E' | 649 | 649 | 249.87 | |||
8 | E' | 649 | 649 | 249.87 | |||
9 | E' | 231 | 231 | 39.67 | |||
9 | E' | 231 | 231 | 39.67 | |||
10 | E" | 361 | 361 | 0.00 | |||
10 | E" | 361 | 361 | 0.00 |
A | B | C |
---|---|---|
0.21858 | 0.21858 | 0.10929 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.694 | 0.000 |
O3 | -1.467 | -0.847 | 0.000 |
O4 | 1.467 | -0.847 | 0.000 |
H5 | -0.800 | 2.204 | 0.000 |
H6 | -1.509 | -1.795 | 0.000 |
H7 | 2.309 | -0.409 | 0.000 |
Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Al1 | 1.6935 | 1.6935 | 1.6935 | 2.3451 | 2.3451 | 2.3451 | O2 | 1.6935 | 2.9332 | 2.9332 | 0.9492 | 3.8010 | 3.1231 | O3 | 1.6935 | 2.9332 | 2.9333 | 3.1231 | 0.9492 | 3.8010 | O4 | 1.6935 | 2.9332 | 2.9333 | 3.8010 | 3.1231 | 0.9492 | H5 | 2.3451 | 0.9492 | 3.1231 | 3.8010 | 4.0618 | 4.0618 | H6 | 2.3451 | 3.8010 | 0.9492 | 3.1231 | 4.0618 | 4.0618 | H7 | 2.3451 | 3.1231 | 3.8010 | 0.9492 | 4.0618 | 4.0618 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | O2 | H5 | 122.562 | Al1 | O3 | H6 | 122.562 | |
Al1 | O4 | H7 | 122.562 | O2 | Al1 | O3 | 120.000 | |
O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |