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 | -897.431570 |
Energy at 298.15K | -897.435129 |
HF Energy | -896.517406 |
Nuclear repulsion energy | 380.051590 |
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 | 1169 | 1100 | 273.48 | |||
2 | A1 | 767 | 721 | 357.77 | |||
3 | A1 | 728 | 684 | 15.64 | |||
4 | A1 | 566 | 533 | 14.04 | |||
5 | A1 | 382 | 359 | 57.12 | |||
6 | A2 | 352 | 331 | 0.00 | |||
7 | B1 | 1339 | 1260 | 285.11 | |||
8 | B1 | 529 | 498 | 43.72 | |||
9 | B1 | 109 | 103 | 43.74 | |||
10 | B2 | 755 | 710 | 408.80 | |||
11 | B2 | 609 | 573 | 17.06 | |||
12 | B2 | 451 | 425 | 0.50 |
A | B | C |
---|---|---|
0.16949 | 0.07982 | 0.07884 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Mg1 | 0.000 | 0.000 | -1.914 |
S2 | 0.000 | 0.000 | 0.590 |
O3 | 0.000 | 1.230 | -0.481 |
O4 | 0.000 | -1.230 | -0.481 |
O5 | -1.263 | 0.000 | 1.327 |
O6 | 1.263 | 0.000 | 1.327 |
Mg1 | S2 | O3 | O4 | O5 | O6 | |
---|---|---|---|---|---|---|
Mg1 | 2.5046 | 1.8886 | 1.8886 | 3.4786 | 3.4786 | S2 | 2.5046 | 1.6316 | 1.6316 | 1.4622 | 1.4622 | O3 | 1.8886 | 1.6316 | 2.4606 | 2.5257 | 2.5257 | O4 | 1.8886 | 1.6316 | 2.4606 | 2.5257 | 2.5257 | O5 | 3.4786 | 1.4622 | 2.5257 | 2.5257 | 2.5263 | O6 | 3.4786 | 1.4622 | 2.5257 | 2.5257 | 2.5263 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Mg1 | O3 | S2 | 90.410 | Mg1 | O4 | S2 | 90.410 | |
O3 | Mg1 | O4 | 81.297 | O3 | S2 | O4 | 97.882 | |
O3 | S2 | O5 | 109.321 | O3 | S2 | O6 | 109.321 | |
O4 | S2 | O5 | 109.321 | O4 | S2 | O6 | 109.321 | |
O5 | S2 | O6 | 119.506 |