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 | -275.465389 |
Energy at 298.15K | -275.465910 |
HF Energy | -275.095602 |
Nuclear repulsion energy | 35.139319 |
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' | 4087 | 3877 | 61.40 | |||
2 | A' | 766 | 727 | 64.00 | |||
3 | A' | 97 | 92 | 169.71 |
A | B | C |
---|---|---|
122.64037 | 0.48716 | 0.48523 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.019 | 0.984 | 0.000 |
Mg2 | 0.019 | -0.810 | 0.000 |
H3 | -0.377 | 1.847 | 0.000 |
O1 | Mg2 | H3 | |
---|---|---|---|
O1 | 1.7943 | 0.9487 | Mg2 | 1.7943 | 2.6859 | H3 | 0.9487 | 2.6859 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Mg2 | O1 | H3 | 155.346 |