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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 | -627.535540 |
| Energy at 298.15K | -627.541661 |
| Nuclear repulsion energy | 279.467561 |
| 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' | 3338 | 3130 | 1.00 | |||
| 2 | A' | 3309 | 3103 | 5.24 | |||
| 3 | A' | 3237 | 3036 | 5.90 | |||
| 4 | A' | 1752 | 1643 | 2.57 | |||
| 5 | A' | 1492 | 1399 | 24.08 | |||
| 6 | A' | 1358 | 1273 | 6.87 | |||
| 7 | A' | 1094 | 1026 | 69.53 | |||
| 8 | A' | 1089 | 1021 | 9.26 | |||
| 9 | A' | 1029 | 965 | 13.34 | |||
| 10 | A' | 762 | 714 | 3.37 | |||
| 11 | A' | 738 | 692 | 73.20 | |||
| 12 | A' | 633 | 593 | 1.29 | |||
| 13 | A' | 473 | 443 | 1.36 | |||
| 14 | A' | 286 | 268 | 6.55 | |||
| 15 | A' | 202 | 189 | 5.85 | |||
| 16 | A' | 89 | 83 | 1.28 | |||
| 17 | A" | 3337 | 3130 | 3.22 | |||
| 18 | A" | 3306 | 3100 | 6.34 | |||
| 19 | A" | 3236 | 3034 | 5.38 | |||
| 20 | A" | 1742 | 1633 | 8.71 | |||
| 21 | A" | 1489 | 1396 | 2.36 | |||
| 22 | A" | 1338 | 1254 | 33.96 | |||
| 23 | A" | 1090 | 1022 | 36.72 | |||
| 24 | A" | 1076 | 1010 | 16.34 | |||
| 25 | A" | 1025 | 961 | 16.61 | |||
| 26 | A" | 656 | 616 | 5.96 | |||
| 27 | A" | 622 | 584 | 8.78 | |||
| 28 | A" | 456 | 427 | 5.24 | |||
| 29 | A" | 245 | 230 | 15.25 | |||
| 30 | A" | 142 | 134 | 0.61 |
| A | B | C |
|---|---|---|
| 0.15047 | 0.07088 | 0.06391 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.580 | -0.597 | 0.000 |
| O2 | 1.339 | 0.927 | 0.000 |
| C3 | -0.626 | -0.500 | 1.409 |
| C4 | -0.626 | -0.500 | -1.409 |
| C5 | -0.626 | 0.569 | 2.196 |
| C6 | -0.626 | 0.569 | -2.196 |
| H7 | -1.251 | -1.377 | 1.511 |
| H8 | -1.251 | -1.377 | -1.511 |
| H9 | -1.297 | 0.643 | 3.043 |
| H10 | -1.297 | 0.643 | -3.043 |
| H11 | 0.056 | 1.389 | 2.001 |
| H12 | 0.056 | 1.389 | -2.001 |
| S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 1.7030 | 1.8573 | 1.8573 | 2.7641 | 2.7641 | 2.4991 | 2.4991 | 3.7849 | 3.7849 | 2.8681 | 2.8681 | O2 | 1.7030 | 2.8079 | 2.8079 | 2.9687 | 2.9687 | 3.7817 | 3.7817 | 4.0363 | 4.0363 | 2.4216 | 2.4216 | C3 | 1.8573 | 2.8079 | 2.8183 | 1.3281 | 3.7610 | 1.0815 | 3.1128 | 2.1045 | 4.6458 | 2.0942 | 3.9581 | C4 | 1.8573 | 2.8079 | 2.8183 | 3.7610 | 1.3281 | 3.1128 | 1.0815 | 4.6458 | 2.1045 | 3.9581 | 2.0942 | C5 | 2.7641 | 2.9687 | 1.3281 | 3.7610 | 4.3930 | 2.1558 | 4.2341 | 1.0832 | 5.2832 | 1.0841 | 4.3311 | C6 | 2.7641 | 2.9687 | 3.7610 | 1.3281 | 4.3930 | 4.2341 | 2.1558 | 5.2832 | 1.0832 | 4.3311 | 1.0841 | H7 | 2.4991 | 3.7817 | 1.0815 | 3.1128 | 2.1558 | 4.2341 | 3.0230 | 2.5357 | 4.9830 | 3.0982 | 4.6582 | H8 | 2.4991 | 3.7817 | 3.1128 | 1.0815 | 4.2341 | 2.1558 | 3.0230 | 4.9830 | 2.5357 | 4.6582 | 3.0982 | H9 | 3.7849 | 4.0363 | 2.1045 | 4.6458 | 1.0832 | 5.2832 | 2.5357 | 4.9830 | 6.0868 | 1.8636 | 5.2760 | H10 | 3.7849 | 4.0363 | 4.6458 | 2.1045 | 5.2832 | 1.0832 | 4.9830 | 2.5357 | 6.0868 | 5.2760 | 1.8636 | H11 | 2.8681 | 2.4216 | 2.0942 | 3.9581 | 1.0841 | 4.3311 | 3.0982 | 4.6582 | 1.8636 | 5.2760 | 4.0027 | H12 | 2.8681 | 2.4216 | 3.9581 | 2.0942 | 4.3311 | 1.0841 | 4.6582 | 3.0982 | 5.2760 | 1.8636 | 4.0027 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | C3 | C5 | 119.464 | S1 | C3 | H7 | 113.879 | |
| S1 | C4 | C6 | 119.464 | S1 | C4 | H8 | 113.879 | |
| O2 | S1 | C3 | 104.035 | O2 | S1 | C4 | 104.035 | |
| C3 | S1 | C4 | 98.701 | C3 | C5 | H9 | 121.234 | |
| C3 | C5 | H11 | 120.152 | C4 | C6 | H10 | 121.234 | |
| C4 | C6 | H12 | 120.152 | C5 | C3 | H7 | 126.627 | |
| C6 | C4 | H8 | 126.627 | H9 | C5 | H11 | 118.614 | |
| H10 | C6 | H12 | 118.614 |