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 | -469.177136 |
Energy at 298.15K | -469.181316 |
HF Energy | -468.466173 |
Nuclear repulsion energy | 158.834039 |
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' | 3895 | 3808 | ||||
2 | A' | 701 | 686 | ||||
3 | A' | 635 | 621 | ||||
4 | A" | 319 | 312 | ||||
5 | A" | 286 | 279 | ||||
6 | E' | 3895 | 3808 | ||||
6 | E' | 3894 | 3808 | ||||
7 | E' | 900 | 880 | ||||
7 | E' | 899 | 879 | ||||
8 | E' | 683 | 668 | ||||
8 | E' | 681 | 666 | ||||
9 | E' | 219 | 215 | ||||
9 | E' | 216 | 211 | ||||
10 | E" | 356 | 348 | ||||
10 | E" | 356 | 348 |
A | B | C |
---|---|---|
0.20965 | 0.20965 | 0.10482 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.731 | 0.000 |
O3 | -1.500 | -0.866 | 0.000 |
O4 | 1.500 | -0.866 | 0.000 |
H5 | -0.831 | 2.217 | 0.000 |
H6 | -1.505 | -1.829 | 0.000 |
H7 | 2.336 | -0.389 | 0.000 |
Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Al1 | 1.7315 | 1.7315 | 1.7315 | 2.3682 | 2.3682 | 2.3682 | O2 | 1.7315 | 2.9990 | 2.9990 | 0.9630 | 3.8651 | 3.1547 | O3 | 1.7315 | 2.9990 | 2.9990 | 3.1547 | 0.9630 | 3.8651 | O4 | 1.7315 | 2.9990 | 2.9990 | 3.8651 | 3.1547 | 0.9630 | H5 | 2.3682 | 0.9630 | 3.1547 | 3.8651 | 4.1018 | 4.1018 | H6 | 2.3682 | 3.8651 | 0.9630 | 3.1547 | 4.1018 | 4.1018 | H7 | 2.3682 | 3.1547 | 3.8651 | 0.9630 | 4.1018 | 4.1018 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | O2 | H5 | 120.306 | Al1 | O3 | H6 | 120.306 | |
Al1 | O4 | H7 | 120.306 | O2 | Al1 | O3 | 120.000 | |
O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |