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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 | -624.716038 |
| Energy at 298.15K | -624.722486 |
| Nuclear repulsion energy | 290.111215 |
| 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' | 3277 | 3117 | 0.85 | |||
| 2 | A' | 3219 | 3062 | 3.44 | |||
| 3 | A' | 3171 | 3017 | 1.51 | |||
| 4 | A' | 1649 | 1569 | 6.20 | |||
| 5 | A' | 1478 | 1406 | 14.80 | |||
| 6 | A' | 1333 | 1268 | 0.76 | |||
| 7 | A' | 1097 | 1044 | 50.20 | |||
| 8 | A' | 1062 | 1010 | 23.89 | |||
| 9 | A' | 1037 | 987 | 56.30 | |||
| 10 | A' | 991 | 943 | 7.85 | |||
| 11 | A' | 738 | 702 | 91.57 | |||
| 12 | A' | 634 | 603 | 1.17 | |||
| 13 | A' | 538 | 512 | 1.23 | |||
| 14 | A' | 334 | 317 | 1.92 | |||
| 15 | A' | 234 | 223 | 2.99 | |||
| 16 | A' | 99 | 94 | 0.29 | |||
| 17 | A" | 3277 | 3117 | 1.83 | |||
| 18 | A" | 3215 | 3058 | 2.36 | |||
| 19 | A" | 3171 | 3016 | 3.63 | |||
| 20 | A" | 1641 | 1561 | 6.68 | |||
| 21 | A" | 1474 | 1402 | 4.00 | |||
| 22 | A" | 1317 | 1253 | 8.29 | |||
| 23 | A" | 1053 | 1001 | 0.04 | |||
| 24 | A" | 1030 | 980 | 64.32 | |||
| 25 | A" | 990 | 942 | 4.65 | |||
| 26 | A" | 639 | 608 | 27.29 | |||
| 27 | A" | 601 | 572 | 6.70 | |||
| 28 | A" | 502 | 477 | 1.89 | |||
| 29 | A" | 280 | 266 | 9.75 | |||
| 30 | A" | 181 | 172 | 0.92 |
| A | B | C |
|---|---|---|
| 0.15721 | 0.07749 | 0.06906 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.599 | -0.551 | 0.000 |
| O2 | 1.323 | 0.785 | 0.000 |
| C3 | -0.631 | -0.494 | 1.316 |
| C4 | -0.631 | -0.494 | -1.316 |
| C5 | -0.631 | 0.584 | 2.109 |
| C6 | -0.631 | 0.584 | -2.109 |
| H7 | -1.282 | -1.356 | 1.424 |
| H8 | -1.282 | -1.356 | -1.424 |
| H9 | -1.315 | 0.696 | 2.943 |
| H10 | -1.315 | 0.696 | -2.943 |
| H11 | 0.080 | 1.384 | 1.909 |
| H12 | 0.080 | 1.384 | -1.909 |
| S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 1.5193 | 1.8020 | 1.8020 | 2.6921 | 2.6921 | 2.4926 | 2.4926 | 3.7249 | 3.7249 | 2.7671 | 2.7671 | O2 | 1.5193 | 2.6801 | 2.6801 | 2.8817 | 2.8817 | 3.6601 | 3.6601 | 3.9526 | 3.9526 | 2.3555 | 2.3555 | C3 | 1.8020 | 2.6801 | 2.6325 | 1.3379 | 3.5908 | 1.0863 | 2.9455 | 2.1279 | 4.4744 | 2.0931 | 3.7990 | C4 | 1.8020 | 2.6801 | 2.6325 | 3.5908 | 1.3379 | 2.9455 | 1.0863 | 4.4744 | 2.1279 | 3.7990 | 2.0931 | C5 | 2.6921 | 2.8817 | 1.3379 | 3.5908 | 4.2179 | 2.1587 | 4.0829 | 1.0841 | 5.0988 | 1.0882 | 4.1579 | C6 | 2.6921 | 2.8817 | 3.5908 | 1.3379 | 4.2179 | 4.0829 | 2.1587 | 5.0988 | 1.0841 | 4.1579 | 1.0882 | H7 | 2.4926 | 3.6601 | 1.0863 | 2.9455 | 2.1587 | 4.0829 | 2.8475 | 2.5536 | 4.8248 | 3.0982 | 4.5245 | H8 | 2.4926 | 3.6601 | 2.9455 | 1.0863 | 4.0829 | 2.1587 | 2.8475 | 4.8248 | 2.5536 | 4.5245 | 3.0982 | H9 | 3.7249 | 3.9526 | 2.1279 | 4.4744 | 1.0841 | 5.0988 | 2.5536 | 4.8248 | 5.8852 | 1.8670 | 5.0947 | H10 | 3.7249 | 3.9526 | 4.4744 | 2.1279 | 5.0988 | 1.0841 | 4.8248 | 2.5536 | 5.8852 | 5.0947 | 1.8670 | H11 | 2.7671 | 2.3555 | 2.0931 | 3.7990 | 1.0882 | 4.1579 | 3.0982 | 4.5245 | 1.8670 | 5.0947 | 3.8181 | H12 | 2.7671 | 2.3555 | 3.7990 | 2.0931 | 4.1579 | 1.0882 | 4.5245 | 3.0982 | 5.0947 | 1.8670 | 3.8181 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | C3 | C5 | 117.281 | S1 | C3 | H7 | 117.128 | |
| S1 | C4 | C6 | 117.281 | S1 | C4 | H8 | 117.128 | |
| O2 | S1 | C3 | 107.290 | O2 | S1 | C4 | 107.290 | |
| C3 | S1 | C4 | 93.842 | C3 | C5 | H9 | 122.594 | |
| C3 | C5 | H11 | 118.889 | C4 | C6 | H10 | 122.594 | |
| C4 | C6 | H12 | 118.889 | C5 | C3 | H7 | 125.539 | |
| C6 | C4 | H8 | 125.539 | H9 | C5 | H11 | 118.517 | |
| H10 | C6 | H12 | 118.517 |