| |
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 | -628.088665 |
| Energy at 298.15K | -628.094888 |
| Nuclear repulsion energy | 288.650145 |
| 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' | 3279 | 3123 | 0.82 | |||
| 2 | A' | 3216 | 3062 | 7.86 | |||
| 3 | A' | 3185 | 3033 | 1.66 | |||
| 4 | A' | 1700 | 1619 | 1.26 | |||
| 5 | A' | 1442 | 1373 | 12.59 | |||
| 6 | A' | 1310 | 1247 | 0.65 | |||
| 7 | A' | 1087 | 1035 | 54.35 | |||
| 8 | A' | 1029 | 979 | 23.12 | |||
| 9 | A' | 1002 | 955 | 56.13 | |||
| 10 | A' | 956 | 911 | 11.09 | |||
| 11 | A' | 721 | 687 | 67.25 | |||
| 12 | A' | 654 | 623 | 6.09 | |||
| 13 | A' | 504 | 479 | 1.46 | |||
| 14 | A' | 313 | 298 | 2.55 | |||
| 15 | A' | 214 | 204 | 3.15 | |||
| 16 | A' | 90 | 86 | 0.60 | |||
| 17 | A" | 3279 | 3123 | 1.99 | |||
| 18 | A" | 3212 | 3059 | 4.93 | |||
| 19 | A" | 3184 | 3032 | 3.72 | |||
| 20 | A" | 1692 | 1611 | 1.64 | |||
| 21 | A" | 1439 | 1370 | 4.21 | |||
| 22 | A" | 1292 | 1231 | 9.45 | |||
| 23 | A" | 1023 | 974 | 0.54 | |||
| 24 | A" | 996 | 948 | 45.76 | |||
| 25 | A" | 955 | 909 | 3.74 | |||
| 26 | A" | 680 | 648 | 15.42 | |||
| 27 | A" | 570 | 543 | 3.87 | |||
| 28 | A" | 488 | 465 | 9.20 | |||
| 29 | A" | 258 | 245 | 8.33 | |||
| 30 | A" | 159 | 152 | 0.39 |
| A | B | C |
|---|---|---|
| 0.16454 | 0.07431 | 0.06577 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.589 | -0.513 | 0.000 |
| O2 | 1.297 | 0.828 | 0.000 |
| C3 | -0.617 | -0.486 | 1.333 |
| C4 | -0.617 | -0.486 | -1.333 |
| C5 | -0.617 | 0.527 | 2.202 |
| C6 | -0.617 | 0.527 | -2.202 |
| H7 | -1.269 | -1.357 | 1.394 |
| H8 | -1.269 | -1.357 | -1.394 |
| H9 | -1.307 | 0.552 | 3.043 |
| H10 | -1.307 | 0.552 | -3.043 |
| H11 | 0.078 | 1.354 | 2.078 |
| H12 | 0.078 | 1.354 | -2.078 |
| S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 1.5162 | 1.7984 | 1.7984 | 2.7179 | 2.7179 | 2.4713 | 2.4713 | 3.7401 | 3.7401 | 2.8400 | 2.8400 | O2 | 1.5162 | 2.6770 | 2.6770 | 2.9332 | 2.9332 | 3.6466 | 3.6466 | 4.0138 | 4.0138 | 2.4655 | 2.4655 | C3 | 1.7984 | 2.6770 | 2.6667 | 1.3341 | 3.6778 | 1.0896 | 2.9362 | 2.1154 | 4.5500 | 2.1031 | 3.9377 | C4 | 1.7984 | 2.6770 | 2.6667 | 3.6778 | 1.3341 | 2.9362 | 1.0896 | 4.5500 | 2.1154 | 3.9377 | 2.1031 | C5 | 2.7179 | 2.9332 | 1.3341 | 3.6778 | 4.4047 | 2.1509 | 4.1115 | 1.0874 | 5.2901 | 1.0881 | 4.4146 | C6 | 2.7179 | 2.9332 | 3.6778 | 1.3341 | 4.4047 | 4.1115 | 2.1509 | 5.2901 | 1.0874 | 4.4146 | 1.0881 | H7 | 2.4713 | 3.6466 | 1.0896 | 2.9362 | 2.1509 | 4.1115 | 2.7876 | 2.5231 | 4.8300 | 3.1036 | 4.6062 | H8 | 2.4713 | 3.6466 | 2.9362 | 1.0896 | 4.1115 | 2.1509 | 2.7876 | 4.8300 | 2.5231 | 4.6062 | 3.1036 | H9 | 3.7401 | 4.0138 | 2.1154 | 4.5500 | 1.0874 | 5.2901 | 2.5231 | 4.8300 | 6.0850 | 1.8687 | 5.3647 | H10 | 3.7401 | 4.0138 | 4.5500 | 2.1154 | 5.2901 | 1.0874 | 4.8300 | 2.5231 | 6.0850 | 5.3647 | 1.8687 | H11 | 2.8400 | 2.4655 | 2.1031 | 3.9377 | 1.0881 | 4.4146 | 3.1036 | 4.6062 | 1.8687 | 5.3647 | 4.1558 | H12 | 2.8400 | 2.4655 | 3.9377 | 2.1031 | 4.4146 | 1.0881 | 4.6062 | 3.1036 | 5.3647 | 1.8687 | 4.1558 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | C3 | C5 | 119.636 | S1 | C3 | H7 | 115.472 | |
| S1 | C4 | C6 | 119.636 | S1 | C4 | H8 | 115.472 | |
| O2 | S1 | C3 | 107.421 | O2 | S1 | C4 | 107.421 | |
| C3 | S1 | C4 | 95.703 | C3 | C5 | H9 | 121.424 | |
| C3 | C5 | H11 | 120.171 | C4 | C6 | H10 | 121.424 | |
| C4 | C6 | H12 | 120.171 | C5 | C3 | H7 | 124.793 | |
| C6 | C4 | H8 | 124.793 | H9 | C5 | H11 | 118.404 | |
| H10 | C6 | H12 | 118.404 |