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 | -271.526763 |
Energy at 298.15K | -271.527948 |
HF Energy | -271.466450 |
Nuclear repulsion energy | 35.412249 |
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' | 3694 | 3284 | 136.13 | |||
2 | A' | 904 | 803 | 25.52 | |||
3 | A' | 869 | 773 | 32.06 |
A | B | C |
---|---|---|
17.58891 | 0.52268 | 0.50759 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.017 | 0.910 | 0.000 |
Mg2 | 0.017 | -0.760 | 0.000 |
H3 | -0.342 | 1.840 | 0.000 |
O1 | Mg2 | H3 | |
---|---|---|---|
O1 | 1.6694 | 0.9970 | Mg2 | 1.6694 | 2.6241 | H3 | 0.9970 | 2.6241 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Mg2 | O1 | H3 | 158.863 |