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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 | -627.913248 |
| Energy at 298.15K | -627.919741 |
| Nuclear repulsion energy | 291.306273 |
| 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' | 3392 | 3133 | 0.70 | |||
| 2 | A' | 3327 | 3073 | 6.20 | |||
| 3 | A' | 3294 | 3043 | 2.00 | |||
| 4 | A' | 1793 | 1656 | 0.33 | |||
| 5 | A' | 1499 | 1384 | 12.75 | |||
| 6 | A' | 1365 | 1261 | 0.45 | |||
| 7 | A' | 1150 | 1063 | 80.28 | |||
| 8 | A' | 1076 | 994 | 27.59 | |||
| 9 | A' | 1067 | 985 | 66.67 | |||
| 10 | A' | 1042 | 963 | 0.90 | |||
| 11 | A' | 771 | 712 | 72.63 | |||
| 12 | A' | 696 | 643 | 9.40 | |||
| 13 | A' | 527 | 486 | 2.02 | |||
| 14 | A' | 326 | 302 | 3.63 | |||
| 15 | A' | 221 | 204 | 3.46 | |||
| 16 | A' | 95 | 88 | 0.86 | |||
| 17 | A" | 3392 | 3133 | 1.67 | |||
| 18 | A" | 3322 | 3068 | 5.16 | |||
| 19 | A" | 3293 | 3042 | 2.95 | |||
| 20 | A" | 1783 | 1647 | 0.26 | |||
| 21 | A" | 1495 | 1381 | 5.87 | |||
| 22 | A" | 1348 | 1245 | 8.51 | |||
| 23 | A" | 1070 | 988 | 8.25 | |||
| 24 | A" | 1057 | 976 | 45.37 | |||
| 25 | A" | 1039 | 959 | 0.95 | |||
| 26 | A" | 729 | 673 | 16.23 | |||
| 27 | A" | 608 | 561 | 4.09 | |||
| 28 | A" | 514 | 475 | 13.62 | |||
| 29 | A" | 270 | 249 | 8.59 | |||
| 30 | A" | 164 | 152 | 0.50 |
| A | B | C |
|---|---|---|
| 0.16976 | 0.07503 | 0.06642 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.578 | -0.502 | 0.000 |
| O2 | 1.282 | 0.817 | 0.000 |
| C3 | -0.607 | -0.477 | 1.329 |
| C4 | -0.607 | -0.477 | -1.329 |
| C5 | -0.607 | 0.515 | 2.199 |
| C6 | -0.607 | 0.515 | -2.199 |
| H7 | -1.254 | -1.341 | 1.388 |
| H8 | -1.254 | -1.341 | -1.388 |
| H9 | -1.289 | 0.526 | 3.034 |
| H10 | -1.289 | 0.526 | -3.034 |
| H11 | 0.080 | 1.339 | 2.086 |
| H12 | 0.080 | 1.339 | -2.086 |
| S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 1.4958 | 1.7802 | 1.7802 | 2.6966 | 2.6966 | 2.4466 | 2.4466 | 3.7082 | 3.7082 | 2.8271 | 2.8271 | O2 | 1.4958 | 2.6474 | 2.6474 | 2.9142 | 2.9142 | 3.6078 | 3.6078 | 3.9877 | 3.9877 | 2.4637 | 2.4637 | C3 | 1.7802 | 2.6474 | 2.6571 | 1.3196 | 3.6640 | 1.0808 | 2.9234 | 2.0935 | 4.5286 | 2.0848 | 3.9285 | C4 | 1.7802 | 2.6474 | 2.6571 | 3.6640 | 1.3196 | 2.9234 | 1.0808 | 4.5286 | 2.0935 | 3.9285 | 2.0848 | C5 | 2.6966 | 2.9142 | 1.3196 | 3.6640 | 4.3972 | 2.1258 | 4.0901 | 1.0789 | 5.2773 | 1.0791 | 4.4172 | C6 | 2.6966 | 2.9142 | 3.6640 | 1.3196 | 4.3972 | 4.0901 | 2.1258 | 5.2773 | 1.0789 | 4.4172 | 1.0791 | H7 | 2.4466 | 3.6078 | 1.0808 | 2.9234 | 2.1258 | 4.0901 | 2.7767 | 2.4896 | 4.8011 | 3.0742 | 4.5866 | H8 | 2.4466 | 3.6078 | 2.9234 | 1.0808 | 4.0901 | 2.1258 | 2.7767 | 4.8011 | 2.4896 | 4.5866 | 3.0742 | H9 | 3.7082 | 3.9877 | 2.0935 | 4.5286 | 1.0789 | 5.2773 | 2.4896 | 4.8011 | 6.0690 | 1.8531 | 5.3625 | H10 | 3.7082 | 3.9877 | 4.5286 | 2.0935 | 5.2773 | 1.0789 | 4.8011 | 2.4896 | 6.0690 | 5.3625 | 1.8531 | H11 | 2.8271 | 2.4637 | 2.0848 | 3.9285 | 1.0791 | 4.4172 | 3.0742 | 4.5866 | 1.8531 | 5.3625 | 4.1725 | H12 | 2.8271 | 2.4637 | 3.9285 | 2.0848 | 4.4172 | 1.0791 | 4.5866 | 3.0742 | 5.3625 | 1.8531 | 4.1725 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | C3 | C5 | 120.172 | S1 | C3 | H7 | 115.369 | |
| S1 | C4 | C6 | 120.172 | S1 | C4 | H8 | 115.369 | |
| O2 | S1 | C3 | 107.511 | O2 | S1 | C4 | 107.511 | |
| C3 | S1 | C4 | 96.540 | C3 | C5 | H9 | 121.260 | |
| C3 | C5 | H11 | 120.395 | C4 | C6 | H10 | 121.260 | |
| C4 | C6 | H12 | 120.395 | C5 | C3 | H7 | 124.357 | |
| C6 | C4 | H8 | 124.357 | H9 | C5 | H11 | 118.344 | |
| H10 | C6 | H12 | 118.344 |