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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -628.533029 |
| Energy at 298.15K | -628.539354 |
| Nuclear repulsion energy | 292.739226 |
| 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' | 3294 | 3127 | 0.45 | |||
| 2 | A' | 3239 | 3075 | 3.22 | |||
| 3 | A' | 3201 | 3039 | 2.53 | |||
| 4 | A' | 1662 | 1578 | 3.55 | |||
| 5 | A' | 1422 | 1350 | 15.48 | |||
| 6 | A' | 1277 | 1213 | 0.39 | |||
| 7 | A' | 1139 | 1081 | 87.68 | |||
| 8 | A' | 1016 | 964 | 36.72 | |||
| 9 | A' | 1006 | 955 | 8.64 | |||
| 10 | A' | 976 | 926 | 12.74 | |||
| 11 | A' | 717 | 681 | 61.34 | |||
| 12 | A' | 654 | 621 | 3.59 | |||
| 13 | A' | 508 | 483 | 0.94 | |||
| 14 | A' | 309 | 293 | 1.71 | |||
| 15 | A' | 219 | 208 | 2.39 | |||
| 16 | A' | 98 | 93 | 0.38 | |||
| 17 | A" | 3293 | 3127 | 0.02 | |||
| 18 | A" | 3235 | 3071 | 2.40 | |||
| 19 | A" | 3200 | 3038 | 3.03 | |||
| 20 | A" | 1653 | 1570 | 6.12 | |||
| 21 | A" | 1417 | 1345 | 4.71 | |||
| 22 | A" | 1260 | 1196 | 6.45 | |||
| 23 | A" | 1011 | 960 | 22.35 | |||
| 24 | A" | 985 | 935 | 25.44 | |||
| 25 | A" | 973 | 924 | 4.40 | |||
| 26 | A" | 662 | 629 | 11.75 | |||
| 27 | A" | 580 | 551 | 6.03 | |||
| 28 | A" | 484 | 459 | 8.93 | |||
| 29 | A" | 267 | 253 | 6.49 | |||
| 30 | A" | 166 | 157 | 0.73 |
| A | B | C |
|---|---|---|
| 0.16365 | 0.07787 | 0.06915 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.598 | -0.527 | 0.000 |
| O2 | 1.289 | 0.796 | 0.000 |
| C3 | -0.620 | -0.484 | 1.303 |
| C4 | -0.620 | -0.484 | -1.303 |
| C5 | -0.620 | 0.553 | 2.128 |
| C6 | -0.620 | 0.553 | -2.128 |
| H7 | -1.267 | -1.342 | 1.387 |
| H8 | -1.267 | -1.342 | -1.387 |
| H9 | -1.314 | 0.614 | 2.948 |
| H10 | -1.314 | 0.614 | -2.948 |
| H11 | 0.085 | 1.351 | 1.964 |
| H12 | 0.085 | 1.351 | -1.964 |
| S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 1.4927 | 1.7844 | 1.7844 | 2.6797 | 2.6797 | 2.4626 | 2.4626 | 3.6946 | 3.6946 | 2.7660 | 2.7660 | O2 | 1.4927 | 2.6424 | 2.6424 | 2.8694 | 2.8694 | 3.6089 | 3.6089 | 3.9368 | 3.9368 | 2.3698 | 2.3698 | C3 | 1.7844 | 2.6424 | 2.6059 | 1.3256 | 3.5846 | 1.0770 | 2.8960 | 2.0963 | 4.4451 | 2.0747 | 3.8133 | C4 | 1.7844 | 2.6424 | 2.6059 | 3.5846 | 1.3256 | 2.8960 | 1.0770 | 4.4451 | 2.0963 | 3.8133 | 2.0747 | C5 | 2.6797 | 2.8694 | 1.3256 | 3.5846 | 4.2566 | 2.1348 | 4.0450 | 1.0756 | 5.1238 | 1.0778 | 4.2288 | C6 | 2.6797 | 2.8694 | 3.5846 | 1.3256 | 4.2566 | 4.0450 | 2.1348 | 5.1238 | 1.0756 | 4.2288 | 1.0778 | H7 | 2.4626 | 3.6089 | 1.0770 | 2.8960 | 2.1348 | 4.0450 | 2.7733 | 2.5031 | 4.7557 | 3.0681 | 4.5064 | H8 | 2.4626 | 3.6089 | 2.8960 | 1.0770 | 4.0450 | 2.1348 | 2.7733 | 4.7557 | 2.5031 | 4.5064 | 3.0681 | H9 | 3.6946 | 3.9368 | 2.0963 | 4.4451 | 1.0756 | 5.1238 | 2.5031 | 4.7557 | 5.8959 | 1.8622 | 5.1603 | H10 | 3.6946 | 3.9368 | 4.4451 | 2.0963 | 5.1238 | 1.0756 | 4.7557 | 2.5031 | 5.8959 | 5.1603 | 1.8622 | H11 | 2.7660 | 2.3698 | 2.0747 | 3.8133 | 1.0778 | 4.2288 | 3.0681 | 4.5064 | 1.8622 | 5.1603 | 3.9283 | H12 | 2.7660 | 2.3698 | 3.8133 | 2.0747 | 4.2288 | 1.0778 | 4.5064 | 3.0681 | 5.1603 | 1.8622 | 3.9283 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | C3 | C5 | 118.255 | S1 | C3 | H7 | 116.589 | |
| S1 | C4 | C6 | 118.255 | S1 | C4 | H8 | 116.589 | |
| O2 | S1 | C3 | 107.138 | O2 | S1 | C4 | 107.138 | |
| C3 | S1 | C4 | 93.804 | C3 | C5 | H9 | 121.272 | |
| C3 | C5 | H11 | 119.012 | C4 | C6 | H10 | 121.272 | |
| C4 | C6 | H12 | 119.012 | C5 | C3 | H7 | 125.062 | |
| C6 | C4 | H8 | 125.062 | H9 | C5 | H11 | 119.714 | |
| H10 | C6 | H12 | 119.714 |