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 | -275.265344 |
Energy at 298.15K | -275.266129 |
HF Energy | -275.053831 |
Nuclear repulsion energy | 34.830573 |
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' | 3864 | 3707 | ||||
2 | A' | 745 | 714 | ||||
3 | A' | 282 | 271 |
A | B | C |
---|---|---|
43.24628 | 0.48482 | 0.47945 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Mg1 | 0.031 | -0.811 | 0.000 |
O2 | 0.031 | 1.003 | 0.000 |
H3 | -0.629 | 1.707 | 0.000 |
Mg1 | O2 | H3 | |
---|---|---|---|
Mg1 | 1.8140 | 2.6030 | O2 | 1.8140 | 0.9654 | H3 | 2.6030 | 0.9654 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Mg2 | O1 | H3 | 14.706 |
Electronic state