| |
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 | -699.060656 |
| Energy at 298.15K | -699.065839 |
| HF Energy | -698.126753 |
| Nuclear repulsion energy | 287.188247 |
| 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 | 3801 | 3612 | 65.40 | |||
| 2 | A | 1236 | 1175 | 148.66 | |||
| 3 | A | 1183 | 1124 | 125.35 | |||
| 4 | A | 819 | 778 | 147.16 | |||
| 5 | A | 536 | 509 | 80.89 | |||
| 6 | A | 454 | 432 | 40.11 | |||
| 7 | A | 379 | 360 | 8.84 | |||
| 8 | A | 281 | 267 | 85.41 | |||
| 9 | B | 3796 | 3607 | 167.91 | |||
| 10 | B | 1503 | 1429 | 306.69 | |||
| 11 | B | 1195 | 1136 | 106.62 | |||
| 12 | B | 874 | 830 | 381.22 | |||
| 13 | B | 543 | 516 | 29.71 | |||
| 14 | B | 492 | 468 | 62.33 | |||
| 15 | B | 342 | 325 | 95.40 |
| A | B | C |
|---|---|---|
| 0.16609 | 0.16465 | 0.15791 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.161 |
| O2 | 0.000 | 1.263 | 0.821 |
| O3 | 0.000 | -1.263 | 0.821 |
| O4 | 1.236 | 0.039 | -0.843 |
| O5 | -1.236 | -0.039 | -0.843 |
| H6 | 1.513 | -0.846 | -1.112 |
| H7 | -1.513 | 0.846 | -1.112 |
| S1 | O2 | O3 | O4 | O5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| S1 | 1.4250 | 1.4250 | 1.5932 | 1.5932 | 2.1505 | 2.1505 | O2 | 1.4250 | 2.5262 | 2.4076 | 2.4481 | 3.2361 | 2.4898 | O3 | 1.4250 | 2.5262 | 2.4481 | 2.4076 | 2.4898 | 3.2361 | O4 | 1.5932 | 2.4076 | 2.4481 | 2.4726 | 0.9652 | 2.8768 | O5 | 1.5932 | 2.4481 | 2.4076 | 2.4726 | 2.8768 | 0.9652 | H6 | 2.1505 | 3.2361 | 2.4898 | 0.9652 | 2.8768 | 3.4660 | H7 | 2.1505 | 2.4898 | 3.2361 | 2.8768 | 0.9652 | 3.4660 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | O4 | H7 | 47.528 | S1 | O5 | H6 | 47.528 | |
| O2 | S1 | O3 | 124.840 | O2 | S1 | O4 | 105.685 | |
| O2 | S1 | O5 | 108.281 | O3 | S1 | O4 | 108.281 | |
| O3 | S1 | O5 | 105.685 | O4 | S1 | O5 | 101.795 |
Electronic state