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 | -892.220552 |
Energy at 298.15K | -892.223774 |
HF Energy | -891.625785 |
Nuclear repulsion energy | 361.957751 |
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 | 1069 | 1020 | 162.71 | |||
2 | A1 | 720 | 687 | 136.13 | |||
3 | A1 | 679 | 648 | 179.75 | |||
4 | A1 | 503 | 480 | 20.59 | |||
5 | A1 | 359 | 343 | 38.65 | |||
6 | A2 | 300 | 286 | 0.00 | |||
7 | B1 | 1219 | 1164 | 126.32 | |||
8 | B1 | 453 | 432 | 56.35 | |||
9 | B1 | 123 | 117 | 38.71 | |||
10 | B2 | 696 | 664 | 186.27 | |||
11 | B2 | 570 | 544 | 73.64 | |||
12 | B2 | 378 | 360 | 6.23 |
A | B | C |
---|---|---|
0.15236 | 0.07376 | 0.07169 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Mg1 | 0.000 | 0.000 | -1.949 |
S2 | 0.000 | 0.000 | 0.626 |
O3 | 0.000 | 1.275 | -0.564 |
O4 | 0.000 | -1.275 | -0.564 |
O5 | -1.354 | 0.000 | 1.400 |
O6 | 1.354 | 0.000 | 1.400 |
Mg1 | S2 | O3 | O4 | O5 | O6 | |
---|---|---|---|---|---|---|
Mg1 | 2.5749 | 1.8830 | 1.8830 | 3.6125 | 3.6125 | S2 | 2.5749 | 1.7440 | 1.7440 | 1.5595 | 1.5595 | O3 | 1.8830 | 1.7440 | 2.5507 | 2.7048 | 2.7048 | O4 | 1.8830 | 1.7440 | 2.5507 | 2.7048 | 2.7048 | O5 | 3.6125 | 1.5595 | 2.7048 | 2.7048 | 2.7072 | O6 | 3.6125 | 1.5595 | 2.7048 | 2.7048 | 2.7072 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Mg1 | O3 | S2 | 90.373 | Mg1 | O4 | S2 | 90.373 | |
O3 | Mg1 | O4 | 85.265 | O3 | S2 | O4 | 93.988 | |
O3 | S2 | O5 | 109.798 | O3 | S2 | O6 | 109.798 | |
O4 | S2 | O5 | 109.798 | O4 | S2 | O6 | 109.798 | |
O5 | S2 | O6 | 120.452 |