Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 2A' |
hartrees | |
---|---|
Energy at 0K | -275.715847 |
Energy at 298.15K | -275.711177 |
HF Energy | -275.054985 |
Nuclear repulsion energy | 35.594566 |
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' | 4269 | 4023 | 76.96 | |||
2 | A' | 796 | 750 | 96.29 | |||
3 | A' | 83 | 79 | 199.37 |
A | B | C |
---|---|---|
52.68221 | 0.48691 | 0.48245 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.029 | 0.996 | 0.000 |
Mg2 | 0.029 | -0.810 | 0.000 |
H3 | -0.572 | 1.748 | 0.000 |
O1 | Mg2 | H3 | |
---|---|---|---|
O1 | 1.8054 | 0.9622 | Mg2 | 1.8054 | 2.6269 | H3 | 0.9622 | 2.6269 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Mg2 | O1 | H3 | 165.721 |
Electronic state