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 | -469.072025 |
Energy at 298.15K | -469.076289 |
HF Energy | -468.427274 |
Nuclear repulsion energy | 159.231174 |
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' | 3946 | 3738 | 0.00 | |||
2 | A' | 715 | 677 | 0.00 | |||
3 | A' | 654 | 619 | 0.00 | |||
4 | A" | 324 | 307 | 433.27 | |||
5 | A" | 292 | 276 | 1.57 | |||
6 | E' | 3945 | 3737 | 107.48 | |||
6 | E' | 3945 | 3737 | 107.48 | |||
7 | E' | 940 | 890 | 126.76 | |||
7 | E' | 940 | 890 | 126.76 | |||
8 | E' | 698 | 661 | 209.15 | |||
8 | E' | 698 | 661 | 209.15 | |||
9 | E' | 230 | 218 | 31.38 | |||
9 | E' | 230 | 218 | 31.38 | |||
10 | E" | 355 | 336 | 0.00 | |||
10 | E" | 355 | 336 | 0.00 |
A | B | C |
---|---|---|
0.21076 | 0.21076 | 0.10538 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.728 | 0.000 |
O3 | -1.496 | -0.864 | 0.000 |
O4 | 1.496 | -0.864 | 0.000 |
H5 | -0.838 | 2.200 | 0.000 |
H6 | -1.486 | -1.826 | 0.000 |
H7 | 2.324 | -0.374 | 0.000 |
Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Al1 | 1.7276 | 1.7276 | 1.7276 | 2.3539 | 2.3539 | 2.3539 | O2 | 1.7276 | 2.9923 | 2.9923 | 0.9621 | 3.8515 | 3.1332 | O3 | 1.7276 | 2.9923 | 2.9923 | 3.1332 | 0.9621 | 3.8515 | O4 | 1.7276 | 2.9923 | 2.9923 | 3.8515 | 3.1332 | 0.9621 | H5 | 2.3539 | 0.9621 | 3.1332 | 3.8515 | 4.0771 | 4.0771 | H6 | 2.3539 | 3.8515 | 0.9621 | 3.1332 | 4.0771 | 4.0771 | H7 | 2.3539 | 3.1332 | 3.8515 | 0.9621 | 4.0771 | 4.0771 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | O2 | H5 | 119.376 | Al1 | O3 | H6 | 119.376 | |
Al1 | O4 | H7 | 119.376 | O2 | Al1 | O3 | 120.000 | |
O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |