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 | -468.719960 |
Energy at 298.15K | -468.723807 |
HF Energy | -468.308760 |
Nuclear repulsion energy | 159.590841 |
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' | 3960 | 3816 | 0.00 | |||
2 | A' | 734 | 707 | 0.00 | |||
3 | A' | 418 | 402 | 0.00 | |||
4 | A" | 401 | 386 | 935.44 | |||
5 | A" | 290 | 279 | 3.28 | |||
6 | E' | 3960 | 3816 | 132.67 | |||
6 | E' | 3960 | 3816 | 132.67 | |||
7 | E' | 976 | 940 | 140.76 | |||
7 | E' | 976 | 940 | 140.76 | |||
8 | E' | 418 | 403 | 370.00 | |||
8 | E' | 418 | 403 | 370.00 | |||
9 | E' | 251 | 241 | 75.87 | |||
9 | E' | 251 | 241 | 75.87 | |||
10 | E" | 350 | 337 | 0.00 | |||
10 | E" | 350 | 337 | 0.00 |
A | B | C |
---|---|---|
0.21112 | 0.21112 | 0.10556 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.708 | 0.000 |
O3 | -1.480 | -0.854 | 0.000 |
O4 | 1.480 | -0.854 | 0.000 |
H5 | -0.561 | 2.486 | 0.000 |
H6 | -1.872 | -1.729 | 0.000 |
H7 | 2.433 | -0.757 | 0.000 |
Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Al1 | 1.7085 | 1.7085 | 1.7085 | 2.5484 | 2.5484 | 2.5484 | O2 | 1.7085 | 2.9591 | 2.9591 | 0.9586 | 3.9141 | 3.4642 | O3 | 1.7085 | 2.9591 | 2.9591 | 3.4642 | 0.9586 | 3.9141 | O4 | 1.7085 | 2.9591 | 2.9591 | 3.9141 | 3.4642 | 0.9586 | H5 | 2.5484 | 0.9586 | 3.4642 | 3.9141 | 4.4140 | 4.4140 | H6 | 2.5484 | 3.9141 | 0.9586 | 3.4642 | 4.4140 | 4.4140 | H7 | 2.5484 | 3.4642 | 3.9141 | 0.9586 | 4.4140 | 4.4140 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | O2 | H5 | 144.195 | Al1 | O3 | H6 | 144.195 | |
Al1 | O4 | H7 | 144.195 | O2 | Al1 | O3 | 120.000 | |
O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |