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 | D*H | 1Σg |
hartrees | |
---|---|
Energy at 0K | -200.801348 |
Energy at 298.15K | -200.797483 |
HF Energy | -200.715570 |
Nuclear repulsion energy | 7.547226 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 1640 | 1640 | 0.00 | |||
2 | Σu | 1667 | 1667 | 424.02 | |||
3 | Πu | 476 | 476 | 576.44 | |||
3 | Πu | 476 | 476 | 576.44 |
B |
---|
2.82109 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Mg1 | 0.000 | 0.000 | 0.000 |
H2 | 0.000 | 0.000 | 1.718 |
H3 | 0.000 | 0.000 | -1.718 |
Mg1 | H2 | H3 | |
---|---|---|---|
Mg1 | 1.7178 | 1.7178 | H2 | 1.7178 | 3.4357 | H3 | 1.7178 | 3.4357 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Mg1 | H3 | 180.000 |
Electronic state