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 | -897.437133 |
Energy at 298.15K | -897.440750 |
HF Energy | -896.509305 |
Nuclear repulsion energy | 381.730611 |
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 | 1202 | 1123 | 261.76 | |||
2 | A1 | 787 | 735 | 331.03 | |||
3 | A1 | 740 | 691 | 29.88 | |||
4 | A1 | 577 | 539 | 12.68 | |||
5 | A1 | 389 | 363 | 56.47 | |||
6 | A2 | 356 | 333 | 0.00 | |||
7 | B1 | 1387 | 1296 | 241.15 | |||
8 | B1 | 539 | 504 | 44.72 | |||
9 | B1 | 109 | 102 | 43.50 | |||
10 | B2 | 781 | 730 | 374.41 | |||
11 | B2 | 619 | 579 | 12.57 | |||
12 | B2 | 457 | 427 | 2.07 |
A | B | C |
---|---|---|
0.16987 | 0.08083 | 0.07988 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Mg1 | 0.000 | 0.000 | -1.898 |
S2 | 0.000 | 0.000 | 0.586 |
O3 | 0.000 | 1.230 | -0.479 |
O4 | 0.000 | -1.230 | -0.479 |
O5 | -1.261 | 0.000 | 1.316 |
O6 | 1.261 | 0.000 | 1.316 |
Mg1 | S2 | O3 | O4 | O5 | O6 | |
---|---|---|---|---|---|---|
Mg1 | 2.4844 | 1.8782 | 1.8782 | 3.4532 | 3.4532 | S2 | 2.4844 | 1.6267 | 1.6267 | 1.4571 | 1.4571 | O3 | 1.8782 | 1.6267 | 2.4596 | 2.5149 | 2.5149 | O4 | 1.8782 | 1.6267 | 2.4596 | 2.5149 | 2.5149 | O5 | 3.4532 | 1.4571 | 2.5149 | 2.5149 | 2.5217 | O6 | 3.4532 | 1.4571 | 2.5149 | 2.5149 | 2.5217 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Mg1 | O3 | S2 | 89.984 | Mg1 | O4 | S2 | 89.984 | |
O3 | Mg1 | O4 | 81.804 | O3 | S2 | O4 | 98.228 | |
O3 | S2 | O5 | 109.153 | O3 | S2 | O6 | 109.153 | |
O4 | S2 | O5 | 109.153 | O4 | S2 | O6 | 109.153 | |
O5 | S2 | O6 | 119.834 |