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 | CS | 2A' |
hartrees | |
---|---|
Energy at 0K | -275.451496 |
Energy at 298.15K | -275.451996 |
HF Energy | -275.089382 |
Nuclear repulsion energy | 35.321555 |
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' | 4062 | 3847 | 49.78 | |||
2 | A' | 778 | 737 | 71.87 | |||
3 | A' | 84 | 80 | 212.57 |
A | B | C |
---|---|---|
351.38876 | 0.49075 | 0.49007 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.011 | 0.974 | 0.000 |
Mg2 | 0.011 | -0.807 | 0.000 |
H3 | -0.223 | 1.893 | 0.000 |
O1 | Mg2 | H3 | |
---|---|---|---|
O1 | 1.7817 | 0.9479 | Mg2 | 1.7817 | 2.7103 | H3 | 0.9479 | 2.7103 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Mg2 | O1 | H3 | 165.671 |
Electronic state