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 | -897.557996 |
Energy at 298.15K | -897.561733 |
HF Energy | -896.628862 |
Nuclear repulsion energy | 384.074309 |
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 | 1206 | 1128 | 299.52 | |||
2 | A1 | 844 | 789 | 267.42 | |||
3 | A1 | 750 | 701 | 79.49 | |||
4 | A1 | 582 | 545 | 9.44 | |||
5 | A1 | 389 | 364 | 69.72 | |||
6 | A2 | 375 | 351 | 0.00 | |||
7 | B1 | 1376 | 1286 | 355.82 | |||
8 | B1 | 571 | 534 | 71.73 | |||
9 | B1 | 110 | 103 | 50.33 | |||
10 | B2 | 819 | 766 | 442.46 | |||
11 | B2 | 642 | 601 | 1.76 | |||
12 | B2 | 461 | 431 | 0.00 |
A | B | C |
---|---|---|
0.17609 | 0.08096 | 0.07924 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Mg1 | 0.000 | 0.000 | -1.919 |
S2 | 0.000 | 0.000 | 0.593 |
O3 | 0.000 | 1.194 | -0.475 |
O4 | 0.000 | -1.194 | -0.475 |
O5 | -1.252 | 0.000 | 1.321 |
O6 | 1.252 | 0.000 | 1.321 |
Mg1 | S2 | O3 | O4 | O5 | O6 | |
---|---|---|---|---|---|---|
Mg1 | 2.5120 | 1.8743 | 1.8743 | 3.4737 | 3.4737 | S2 | 2.5120 | 1.6016 | 1.6016 | 1.4482 | 1.4482 | O3 | 1.8743 | 1.6016 | 2.3883 | 2.4934 | 2.4934 | O4 | 1.8743 | 1.6016 | 2.3883 | 2.4934 | 2.4934 | O5 | 3.4737 | 1.4482 | 2.4934 | 2.4934 | 2.5033 | O6 | 3.4737 | 1.4482 | 2.4934 | 2.4934 | 2.5033 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Mg1 | O3 | S2 | 92.213 | Mg1 | O4 | S2 | 92.213 | |
O3 | Mg1 | O4 | 79.153 | O3 | S2 | O4 | 96.421 | |
O3 | S2 | O5 | 109.583 | O3 | S2 | O6 | 109.583 | |
O4 | S2 | O5 | 109.583 | O4 | S2 | O6 | 109.583 | |
O5 | S2 | O6 | 119.608 |