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 | -243.106122 |
Energy at 298.15K | -243.107189 |
HF Energy | -243.036739 |
Nuclear repulsion energy | 8.838312 |
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 | 1898 | 1809 | 107.94 | |||
2 | A1 | 784 | 747 | 245.14 | |||
3 | B2 | 1926 | 1835 | 350.62 |
A | B | C |
---|---|---|
13.53545 | 4.47480 | 3.36300 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.109 |
H2 | 0.000 | 1.367 | -0.706 |
H3 | 0.000 | -1.367 | -0.706 |
Al1 | H2 | H3 | |
---|---|---|---|
Al1 | 1.5916 | 1.5916 | H2 | 1.5916 | 2.7342 | H3 | 1.5916 | 2.7342 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Al1 | H3 | 118.404 |