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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -463.136501 |
Energy at 298.15K | -463.138331 |
HF Energy | -462.150157 |
Nuclear repulsion energy | 187.660790 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1787 | 1718 | ||||
2 | A1 | 875 | 841 | ||||
3 | A1 | 801 | 770 | ||||
4 | A1 | 529 | 509 | ||||
5 | B1 | 789 | 759 | ||||
6 | B1 | 163 | 157 | ||||
7 | B2 | 957 | 920 | ||||
8 | B2 | 673 | 647 | ||||
9 | B2 | 494 | 475 |
A | B | C |
---|---|---|
0.39751 | 0.13791 | 0.10239 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.708 |
O2 | 0.000 | 0.000 | -1.916 |
Mg3 | 0.000 | 0.000 | 1.547 |
O4 | 0.000 | 1.151 | 0.064 |
O5 | 0.000 | -1.151 | 0.064 |
C1 | O2 | Mg3 | O4 | O5 | |
---|---|---|---|---|---|
C1 | 1.2085 | 2.2543 | 1.3858 | 1.3858 | O2 | 1.2085 | 3.4627 | 2.2902 | 2.2902 | Mg3 | 2.2543 | 3.4627 | 1.8775 | 1.8775 | O4 | 1.3858 | 2.2902 | 1.8775 | 2.3027 | O5 | 1.3858 | 2.2902 | 1.8775 | 2.3027 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | Mg3 | 85.991 | C1 | O5 | Mg3 | 85.991 | |
O2 | C1 | O4 | 123.816 | O2 | C1 | O5 | 123.816 | |
O4 | C1 | O5 | 112.368 | O4 | Mg3 | O5 | 75.650 |