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 | -463.231896 |
Energy at 298.15K | -463.233814 |
HF Energy | -462.208051 |
Nuclear repulsion energy | 189.951961 |
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 | 1797 | 1732 | ||||
2 | A1 | 919 | 885 | ||||
3 | A1 | 828 | 798 | ||||
4 | A1 | 536 | 516 | ||||
5 | B1 | 824 | 794 | ||||
6 | B1 | 170 | 164 | ||||
7 | B2 | 1045 | 1008 | ||||
8 | B2 | 694 | 669 | ||||
9 | B2 | 508 | 489 |
A | B | C |
---|---|---|
0.40910 | 0.14102 | 0.10487 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.698 |
O2 | 0.000 | 0.000 | -1.900 |
Mg3 | 0.000 | 0.000 | 1.525 |
O4 | 0.000 | 1.135 | 0.068 |
O5 | 0.000 | -1.135 | 0.068 |
C1 | O2 | Mg3 | O4 | O5 | |
---|---|---|---|---|---|
C1 | 1.2025 | 2.2229 | 1.3689 | 1.3689 | O2 | 1.2025 | 3.4255 | 2.2717 | 2.2717 | Mg3 | 2.2229 | 3.4255 | 1.8473 | 1.8473 | O4 | 1.3689 | 2.2717 | 1.8473 | 2.2699 | O5 | 1.3689 | 2.2717 | 1.8473 | 2.2699 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | Mg3 | 86.088 | C1 | O5 | Mg3 | 86.088 | |
O2 | C1 | O4 | 123.995 | O2 | C1 | O5 | 123.995 | |
O4 | C1 | O5 | 112.011 | O4 | Mg3 | O5 | 75.813 |