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 | -897.467766 |
Energy at 298.15K | -897.471348 |
HF Energy | -896.518383 |
Nuclear repulsion energy | 380.757017 |
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 | 1175 | 1103 | 275.53 | |||
2 | A1 | 773 | 726 | 357.46 | |||
3 | A1 | 732 | 688 | 15.39 | |||
4 | A1 | 568 | 534 | 13.38 | |||
5 | A1 | 382 | 359 | 57.27 | |||
6 | A2 | 356 | 334 | 0.00 | |||
7 | B1 | 1347 | 1265 | 285.54 | |||
8 | B1 | 532 | 499 | 44.25 | |||
9 | B1 | 110 | 104 | 43.36 | |||
10 | B2 | 761 | 714 | 411.47 | |||
11 | B2 | 615 | 577 | 15.64 | |||
12 | B2 | 454 | 427 | 0.50 |
A | B | C |
---|---|---|
0.16988 | 0.08021 | 0.07917 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Mg1 | 0.000 | 0.000 | -1.910 |
S2 | 0.000 | 0.000 | 0.589 |
O3 | 0.000 | 1.228 | -0.480 |
O4 | 0.000 | -1.228 | -0.480 |
O5 | -1.263 | 0.000 | 1.323 |
O6 | 1.263 | 0.000 | 1.323 |
Mg1 | S2 | O3 | O4 | O5 | O6 | |
---|---|---|---|---|---|---|
Mg1 | 2.4984 | 1.8845 | 1.8845 | 3.4707 | 3.4707 | S2 | 2.4984 | 1.6280 | 1.6280 | 1.4607 | 1.4607 | O3 | 1.8845 | 1.6280 | 2.4558 | 2.5207 | 2.5207 | O4 | 1.8845 | 1.6280 | 2.4558 | 2.5207 | 2.5207 | O5 | 3.4707 | 1.4607 | 2.5207 | 2.5207 | 2.5253 | O6 | 3.4707 | 1.4607 | 2.5207 | 2.5207 | 2.5253 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Mg1 | O3 | S2 | 90.378 | Mg1 | O4 | S2 | 90.378 | |
O3 | Mg1 | O4 | 81.323 | O3 | S2 | O4 | 97.921 | |
O3 | S2 | O5 | 109.277 | O3 | S2 | O6 | 109.277 | |
O4 | S2 | O5 | 109.277 | O4 | S2 | O6 | 109.277 | |
O5 | S2 | O6 | 119.627 |