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 | -199.607567 |
Energy at 298.15K | -199.608839 |
HF Energy | -199.581316 |
Nuclear repulsion energy | 7.465367 |
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 | 1596 | 1524 | 0.00 | |||
2 | Σu | 1634 | 1559 | 310.50 | |||
3 | Πu | 489 | 466 | 408.39 | |||
3 | Πu | 489 | 466 | 408.39 |
B |
---|
2.77300 |
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 | 1.737 |
H3 | 0.000 | 0.000 | -1.737 |
Mg1 | H2 | H3 | |
---|---|---|---|
Mg1 | 1.7367 | 1.7367 | H2 | 1.7367 | 3.4733 | H3 | 1.7367 | 3.4733 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Mg1 | H3 | 180.000 |
Electronic state