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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 | -620.300804 |
| Energy at 298.15K | -620.305891 |
| Nuclear repulsion energy | 279.517909 |
| 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' | 3473 | 3473 | 1.39 | |||
| 2 | A' | 3414 | 3414 | 0.97 | |||
| 3 | A' | 3288 | 3288 | 5.62 | |||
| 4 | A' | 1731 | 1731 | 6.32 | |||
| 5 | A' | 1461 | 1461 | 4.28 | |||
| 6 | A' | 1338 | 1338 | 10.57 | |||
| 7 | A' | 1072 | 1072 | 9.29 | |||
| 8 | A' | 999 | 999 | 4.08 | |||
| 9 | A' | 961 | 961 | 2.72 | |||
| 10 | A' | 905 | 905 | 12.75 | |||
| 11 | A' | 649 | 649 | 40.42 | |||
| 12 | A' | 575 | 575 | 22.78 | |||
| 13 | A' | 456 | 456 | 19.91 | |||
| 14 | A' | 259 | 259 | 0.72 | |||
| 15 | A' | 155 | 155 | 1.54 | |||
| 16 | A' | 88 | 88 | 0.08 | |||
| 17 | A" | 3473 | 3473 | 3.69 | |||
| 18 | A" | 3413 | 3413 | 1.83 | |||
| 19 | A" | 3287 | 3287 | 2.88 | |||
| 20 | A" | 1729 | 1729 | 0.03 | |||
| 21 | A" | 1456 | 1456 | 0.08 | |||
| 22 | A" | 1320 | 1320 | 40.93 | |||
| 23 | A" | 1070 | 1070 | 10.42 | |||
| 24 | A" | 992 | 992 | 0.17 | |||
| 25 | A" | 959 | 959 | 3.33 | |||
| 26 | A" | 571 | 571 | 7.48 | |||
| 27 | A" | 496 | 496 | 44.86 | |||
| 28 | A" | 419 | 419 | 6.51 | |||
| 29 | A" | 166 | 166 | 5.86 | |||
| 30 | A" | 139 | 139 | 7.48 |
| A | B | C |
|---|---|---|
| 0.13789 | 0.07422 | 0.06888 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.660 | -0.669 | 0.000 |
| O2 | 1.315 | 0.848 | 0.000 |
| C3 | -0.664 | -0.512 | 1.402 |
| C4 | -0.664 | -0.512 | -1.402 |
| C5 | -0.664 | 0.673 | 2.041 |
| C6 | -0.664 | 0.673 | -2.041 |
| H7 | -1.314 | -1.382 | 1.619 |
| H8 | -1.314 | -1.382 | -1.619 |
| H9 | -1.331 | 0.945 | 2.879 |
| H10 | -1.331 | 0.945 | -2.879 |
| H11 | 0.068 | 1.432 | 1.675 |
| H12 | 0.068 | 1.432 | -1.675 |
| S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 1.6523 | 1.9350 | 1.9350 | 2.7782 | 2.7782 | 2.6503 | 2.6503 | 3.8546 | 3.8546 | 2.7513 | 2.7513 | O2 | 1.6523 | 2.7806 | 2.7806 | 2.8483 | 2.8483 | 3.8083 | 3.8083 | 3.9116 | 3.9116 | 2.1685 | 2.1685 | C3 | 1.9350 | 2.7806 | 2.8049 | 1.3454 | 3.6413 | 1.1075 | 3.2104 | 2.1788 | 4.5712 | 2.0944 | 3.7127 | C4 | 1.9350 | 2.7806 | 2.8049 | 3.6413 | 1.3454 | 3.2104 | 1.1075 | 4.5712 | 2.1788 | 3.7127 | 2.0944 | C5 | 2.7782 | 2.8483 | 1.3454 | 3.6413 | 4.0818 | 2.1958 | 4.2468 | 1.1052 | 4.9721 | 1.1161 | 3.8629 | C6 | 2.7782 | 2.8483 | 3.6413 | 1.3454 | 4.0818 | 4.2468 | 2.1958 | 4.9721 | 1.1052 | 3.8629 | 1.1161 | H7 | 2.6503 | 3.8083 | 1.1075 | 3.2104 | 2.1958 | 4.2468 | 3.2373 | 2.6464 | 5.0638 | 3.1351 | 4.5470 | H8 | 2.6503 | 3.8083 | 3.2104 | 1.1075 | 4.2468 | 2.1958 | 3.2373 | 5.0638 | 2.6464 | 4.5470 | 3.1351 | H9 | 3.8546 | 3.9116 | 2.1788 | 4.5712 | 1.1052 | 4.9721 | 2.6464 | 5.0638 | 5.7575 | 1.9087 | 4.7889 | H10 | 3.8546 | 3.9116 | 4.5712 | 2.1788 | 4.9721 | 1.1052 | 5.0638 | 2.6464 | 5.7575 | 4.7889 | 1.9087 | H11 | 2.7513 | 2.1685 | 2.0944 | 3.7127 | 1.1161 | 3.8629 | 3.1351 | 4.5470 | 1.9087 | 4.7889 | 3.3505 | H12 | 2.7513 | 2.1685 | 3.7127 | 2.0944 | 3.8629 | 1.1161 | 4.5470 | 3.1351 | 4.7889 | 1.9087 | 3.3505 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | C3 | C5 | 114.555 | S1 | C3 | H7 | 118.624 | |
| S1 | C4 | C6 | 114.555 | S1 | C4 | H8 | 118.624 | |
| O2 | S1 | C3 | 101.340 | O2 | S1 | C4 | 101.340 | |
| C3 | S1 | C4 | 92.898 | C3 | C5 | H9 | 125.228 | |
| C3 | C5 | H11 | 116.302 | C4 | C6 | H10 | 125.228 | |
| C4 | C6 | H12 | 116.302 | C5 | C3 | H7 | 126.801 | |
| C6 | C4 | H8 | 126.801 | H9 | C5 | H11 | 118.468 | |
| H10 | C6 | H12 | 118.468 |