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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -699.853581 |
| Energy at 298.15K | -699.858720 |
| HF Energy | -698.268955 |
| Nuclear repulsion energy | 289.588426 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3804 | 3804 | ||||
| 2 | A | 1229 | 1229 | ||||
| 3 | A | 1166 | 1166 | ||||
| 4 | A | 828 | 828 | ||||
| 5 | A | 541 | 541 | ||||
| 6 | A | 438 | 438 | ||||
| 7 | A | 378 | 378 | ||||
| 8 | A | 235 | 235 | ||||
| 9 | B | 3801 | 3801 | ||||
| 10 | B | 1490 | 1490 | ||||
| 11 | B | 1180 | 1180 | ||||
| 12 | B | 893 | 893 | ||||
| 13 | B | 550 | 550 | ||||
| 14 | B | 496 | 496 | ||||
| 15 | B | 327 | 327 |
| A | B | C |
|---|---|---|
| 0.16959 | 0.16724 | 0.16039 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.159 |
| O2 | 0.000 | 1.260 | 0.822 |
| O3 | 0.000 | -1.260 | 0.822 |
| O4 | 1.233 | 0.046 | -0.843 |
| O5 | -1.233 | -0.046 | -0.843 |
| H6 | 1.430 | -0.864 | -1.102 |
| H7 | -1.430 | 0.864 | -1.102 |
| S1 | O2 | O3 | O4 | O5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| S1 | 1.4236 | 1.4236 | 1.5895 | 1.5895 | 2.0927 | 2.0927 | O2 | 1.4236 | 2.5191 | 2.4010 | 2.4492 | 3.2023 | 2.4292 | O3 | 1.4236 | 2.5191 | 2.4492 | 2.4010 | 2.4292 | 3.2023 | O4 | 1.5895 | 2.4010 | 2.4492 | 2.4683 | 0.9668 | 2.7976 | O5 | 1.5895 | 2.4492 | 2.4010 | 2.4683 | 2.7976 | 0.9668 | H6 | 2.0927 | 3.2023 | 2.4292 | 0.9668 | 2.7976 | 3.3409 | H7 | 2.0927 | 2.4292 | 3.2023 | 2.7976 | 0.9668 | 3.3409 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | O4 | H7 | 47.801 | S1 | O5 | H6 | 47.801 | |
| O2 | S1 | O3 | 124.454 | O2 | S1 | O4 | 105.535 | |
| O2 | S1 | O5 | 108.629 | O3 | S1 | O4 | 108.629 | |
| O3 | S1 | O5 | 105.535 | O4 | S1 | O5 | 101.876 |