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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 | -699.840211 |
| Energy at 298.15K | -699.845407 |
| HF Energy | -698.271180 |
| Nuclear repulsion energy | 290.784356 |
| 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 | 3824 | 3695 | ||||
| 2 | A | 1254 | 1212 | ||||
| 3 | A | 1177 | 1137 | ||||
| 4 | A | 853 | 824 | ||||
| 5 | A | 554 | 535 | ||||
| 6 | A | 444 | 429 | ||||
| 7 | A | 382 | 369 | ||||
| 8 | A | 236 | 228 | ||||
| 9 | B | 3821 | 3692 | ||||
| 10 | B | 1512 | 1461 | ||||
| 11 | B | 1193 | 1153 | ||||
| 12 | B | 912 | 882 | ||||
| 13 | B | 564 | 545 | ||||
| 14 | B | 504 | 487 | ||||
| 15 | B | 332 | 321 |
| A | B | C |
|---|---|---|
| 0.17144 | 0.16819 | 0.16174 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.157 |
| O2 | 0.000 | 1.253 | 0.819 |
| O3 | 0.000 | -1.253 | 0.819 |
| O4 | 1.229 | 0.041 | -0.840 |
| O5 | -1.229 | -0.041 | -0.840 |
| H6 | 1.436 | -0.868 | -1.089 |
| H7 | -1.436 | 0.868 | -1.089 |
| S1 | O2 | O3 | O4 | O5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| S1 | 1.4172 | 1.4172 | 1.5825 | 1.5825 | 2.0900 | 2.0900 | O2 | 1.4172 | 2.5055 | 2.3937 | 2.4366 | 3.1941 | 2.4195 | O3 | 1.4172 | 2.5055 | 2.4366 | 2.3937 | 2.4195 | 3.1941 | O4 | 1.5825 | 2.3937 | 2.4366 | 2.4588 | 0.9653 | 2.8012 | O5 | 1.5825 | 2.4366 | 2.3937 | 2.4588 | 2.8012 | 0.9653 | H6 | 2.0900 | 3.1941 | 2.4195 | 0.9653 | 2.8012 | 3.3558 | H7 | 2.0900 | 2.4195 | 3.1941 | 2.8012 | 0.9653 | 3.3558 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | O4 | H7 | 47.561 | S1 | O5 | H6 | 47.561 | |
| O2 | S1 | O3 | 124.247 | O2 | S1 | O4 | 105.742 | |
| O2 | S1 | O5 | 108.512 | O3 | S1 | O4 | 108.512 | |
| O3 | S1 | O5 | 105.742 | O4 | S1 | O5 | 101.949 |