Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -243.124917 |
Energy at 298.15K | -243.125976 |
HF Energy | -243.036492 |
Nuclear repulsion energy | 8.791723 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1847 | 1752 | ||||
2 | A1 | 765 | 726 | ||||
3 | B2 | 1883 | 1786 |
A | B | C |
---|---|---|
13.41537 | 4.42525 | 3.32760 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.109 |
H2 | 0.000 | 1.375 | -0.709 |
H3 | 0.000 | -1.375 | -0.709 |
Al1 | H2 | H3 | |
---|---|---|---|
Al1 | 1.6000 | 1.6000 | H2 | 1.6000 | 2.7495 | H3 | 1.6000 | 2.7495 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Al1 | H3 | 118.460 |
Electronic state