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 | -275.262344 |
Energy at 298.15K | -275.263115 |
HF Energy | -275.054039 |
Nuclear repulsion energy | 34.897611 |
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' | 3901 | 3715 | 42.45 | |||
2 | A' | 750 | 714 | 38.70 | |||
3 | A' | 269 | 256 | 150.73 |
A | B | C |
---|---|---|
47.97290 | 0.48587 | 0.48100 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.030 | 0.999 | 0.000 |
Mg2 | 0.030 | -0.810 | 0.000 |
H3 | -0.598 | 1.729 | 0.000 |
O1 | Mg2 | H3 | |
---|---|---|---|
O1 | 1.8095 | 0.9631 | Mg2 | 1.8095 | 2.6161 | H3 | 0.9631 | 2.6161 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Mg2 | O1 | H3 | 139.283 |
Electronic state