Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -897.905544 |
Energy at 298.15K | -897.909313 |
HF Energy | -896.753038 |
Nuclear repulsion energy | 388.110630 |
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 | 1227 | 1168 | 272.52 | |||
2 | A1 | 833 | 793 | 307.24 | |||
3 | A1 | 758 | 721 | 49.78 | |||
4 | A1 | 597 | 568 | 9.59 | |||
5 | A1 | 405 | 385 | 60.39 | |||
6 | A2 | 385 | 366 | 0.00 | |||
7 | B1 | 1402 | 1334 | 263.54 | |||
8 | B1 | 565 | 538 | 39.03 | |||
9 | B1 | 107 | 102 | 43.40 | |||
10 | B2 | 804 | 765 | 435.67 | |||
11 | B2 | 653 | 622 | 1.74 | |||
12 | B2 | 474 | 451 | 0.32 |
A | B | C |
---|---|---|
0.17744 | 0.08300 | 0.08193 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Mg1 | 0.000 | 0.000 | -1.883 |
S2 | 0.000 | 0.000 | 0.578 |
O3 | 0.000 | 1.208 | -0.470 |
O4 | 0.000 | -1.208 | -0.470 |
O5 | -1.240 | 0.000 | 1.304 |
O6 | 1.240 | 0.000 | 1.304 |
Mg1 | S2 | O3 | O4 | O5 | O6 | |
---|---|---|---|---|---|---|
Mg1 | 2.4607 | 1.8588 | 1.8588 | 3.4192 | 3.4192 | S2 | 2.4607 | 1.5987 | 1.5987 | 1.4365 | 1.4365 | O3 | 1.8588 | 1.5987 | 2.4152 | 2.4780 | 2.4780 | O4 | 1.8588 | 1.5987 | 2.4152 | 2.4780 | 2.4780 | O5 | 3.4192 | 1.4365 | 2.4780 | 2.4780 | 2.4792 | O6 | 3.4192 | 1.4365 | 2.4780 | 2.4780 | 2.4792 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Mg1 | O3 | S2 | 90.424 | Mg1 | O4 | S2 | 90.424 | |
O3 | Mg1 | O4 | 81.037 | O3 | S2 | O4 | 98.115 | |
O3 | S2 | O5 | 109.339 | O3 | S2 | O6 | 109.339 | |
O4 | S2 | O5 | 109.339 | O4 | S2 | O6 | 109.339 | |
O5 | S2 | O6 | 119.289 |