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 | -897.863092 |
Energy at 298.15K | -897.866936 |
HF Energy | -896.615519 |
Nuclear repulsion energy | 386.748453 |
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 | 1235 | 1235 | 306.39 | |||
2 | A1 | 846 | 846 | 285.88 | |||
3 | A1 | 780 | 780 | 83.02 | |||
4 | A1 | 606 | 606 | 9.39 | |||
5 | A1 | 408 | 408 | 68.05 | |||
6 | A2 | 386 | 386 | 0.00 | |||
7 | B1 | 1416 | 1416 | 330.97 | |||
8 | B1 | 584 | 584 | 63.39 | |||
9 | B1 | 117 | 117 | 45.28 | |||
10 | B2 | 830 | 830 | 425.80 | |||
11 | B2 | 660 | 660 | 0.26 | |||
12 | B2 | 481 | 481 | 0.54 |
A | B | C |
---|---|---|
0.17818 | 0.08193 | 0.08062 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Mg1 | 0.000 | 0.000 | -1.907 |
S2 | 0.000 | 0.000 | 0.588 |
O3 | 0.000 | 1.194 | -0.467 |
O4 | 0.000 | -1.194 | -0.467 |
O5 | -1.237 | 0.000 | 1.309 |
O6 | 1.237 | 0.000 | 1.309 |
Mg1 | S2 | O3 | O4 | O5 | O6 | |
---|---|---|---|---|---|---|
Mg1 | 2.4951 | 1.8706 | 1.8706 | 3.4463 | 3.4463 | S2 | 2.4951 | 1.5938 | 1.5938 | 1.4323 | 1.4323 | O3 | 1.8706 | 1.5938 | 2.3886 | 2.4727 | 2.4727 | O4 | 1.8706 | 1.5938 | 2.3886 | 2.4727 | 2.4727 | O5 | 3.4463 | 1.4323 | 2.4727 | 2.4727 | 2.4748 | O6 | 3.4463 | 1.4323 | 2.4727 | 2.4727 | 2.4748 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Mg1 | O3 | S2 | 91.788 | Mg1 | O4 | S2 | 91.788 | |
O3 | Mg1 | O4 | 79.354 | O3 | S2 | O4 | 97.070 | |
O3 | S2 | O5 | 109.482 | O3 | S2 | O6 | 109.482 | |
O4 | S2 | O5 | 109.482 | O4 | S2 | O6 | 109.482 | |
O5 | S2 | O6 | 119.515 |