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 | -469.040520 |
Energy at 298.15K | -469.044728 |
HF Energy | -468.413311 |
Nuclear repulsion energy | 160.928339 |
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' | 4012 | 3741 | 0.00 | |||
2 | A' | 713 | 665 | 0.00 | |||
3 | A' | 649 | 606 | 0.00 | |||
4 | A" | 332 | 309 | 494.69 | |||
5 | A" | 275 | 256 | 28.18 | |||
6 | E' | 4011 | 3741 | 94.97 | |||
6 | E' | 4011 | 3741 | 94.97 | |||
7 | E' | 960 | 895 | 156.73 | |||
7 | E' | 960 | 895 | 156.73 | |||
8 | E' | 676 | 630 | 258.12 | |||
8 | E' | 676 | 630 | 258.12 | |||
9 | E' | 235 | 219 | 36.01 | |||
9 | E' | 235 | 219 | 36.01 | |||
10 | E" | 346 | 323 | 0.00 | |||
10 | E" | 346 | 323 | 0.00 |
A | B | C |
---|---|---|
0.21548 | 0.21548 | 0.10774 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.707 | 0.000 |
O3 | -1.478 | -0.853 | 0.000 |
O4 | 1.478 | -0.853 | 0.000 |
H5 | -0.822 | 2.199 | 0.000 |
H6 | -1.494 | -1.811 | 0.000 |
H7 | 2.315 | -0.388 | 0.000 |
Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Al1 | 1.7069 | 1.7069 | 1.7069 | 2.3475 | 2.3475 | 2.3475 | O2 | 1.7069 | 2.9564 | 2.9564 | 0.9577 | 3.8219 | 3.1223 | O3 | 1.7069 | 2.9564 | 2.9564 | 3.1223 | 0.9577 | 3.8219 | O4 | 1.7069 | 2.9564 | 2.9564 | 3.8219 | 3.1223 | 0.9577 | H5 | 2.3475 | 0.9577 | 3.1223 | 3.8219 | 4.0660 | 4.0660 | H6 | 2.3475 | 3.8219 | 0.9577 | 3.1223 | 4.0660 | 4.0660 | H7 | 2.3475 | 3.1223 | 3.8219 | 0.9577 | 4.0660 | 4.0660 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | O2 | H5 | 120.923 | Al1 | O3 | H6 | 120.923 | |
Al1 | O4 | H7 | 120.923 | O2 | Al1 | O3 | 120.000 | |
O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |