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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 | -628.067483 |
| Energy at 298.15K | -628.073779 |
| Nuclear repulsion energy | 289.748106 |
| 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' | 3314 | 3110 | 0.58 | |||
| 2 | A' | 3252 | 3053 | 5.74 | |||
| 3 | A' | 3218 | 3020 | 2.19 | |||
| 4 | A' | 1728 | 1622 | 1.57 | |||
| 5 | A' | 1455 | 1365 | 11.47 | |||
| 6 | A' | 1322 | 1241 | 0.52 | |||
| 7 | A' | 1110 | 1042 | 76.15 | |||
| 8 | A' | 1043 | 979 | 19.29 | |||
| 9 | A' | 1014 | 952 | 58.35 | |||
| 10 | A' | 967 | 908 | 14.04 | |||
| 11 | A' | 733 | 688 | 66.50 | |||
| 12 | A' | 668 | 627 | 9.54 | |||
| 13 | A' | 510 | 479 | 1.61 | |||
| 14 | A' | 317 | 298 | 2.96 | |||
| 15 | A' | 217 | 204 | 3.39 | |||
| 16 | A' | 91 | 85 | 0.67 | |||
| 17 | A" | 3314 | 3110 | 1.51 | |||
| 18 | A" | 3249 | 3049 | 3.31 | |||
| 19 | A" | 3217 | 3020 | 2.46 | |||
| 20 | A" | 1718 | 1613 | 2.04 | |||
| 21 | A" | 1451 | 1362 | 4.61 | |||
| 22 | A" | 1305 | 1225 | 8.17 | |||
| 23 | A" | 1033 | 970 | 0.45 | |||
| 24 | A" | 1007 | 945 | 47.82 | |||
| 25 | A" | 965 | 906 | 4.87 | |||
| 26 | A" | 695 | 652 | 15.14 | |||
| 27 | A" | 577 | 541 | 3.75 | |||
| 28 | A" | 495 | 464 | 11.30 | |||
| 29 | A" | 264 | 248 | 9.14 | |||
| 30 | A" | 161 | 151 | 0.43 |
| A | B | C |
|---|---|---|
| 0.16673 | 0.07462 | 0.06616 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.586 | -0.509 | 0.000 |
| O2 | 1.284 | 0.827 | 0.000 |
| C3 | -0.612 | -0.486 | 1.332 |
| C4 | -0.612 | -0.486 | -1.332 |
| C5 | -0.612 | 0.523 | 2.199 |
| C6 | -0.612 | 0.523 | -2.199 |
| H7 | -1.258 | -1.358 | 1.395 |
| H8 | -1.258 | -1.358 | -1.395 |
| H9 | -1.297 | 0.546 | 3.039 |
| H10 | -1.297 | 0.546 | -3.039 |
| H11 | 0.080 | 1.350 | 2.071 |
| H12 | 0.080 | 1.350 | -2.071 |
| S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 1.5071 | 1.7919 | 1.7919 | 2.7079 | 2.7079 | 2.4631 | 2.4631 | 3.7277 | 3.7277 | 2.8287 | 2.8287 | O2 | 1.5071 | 2.6635 | 2.6635 | 2.9189 | 2.9189 | 3.6306 | 3.6306 | 3.9973 | 3.9973 | 2.4522 | 2.4522 | C3 | 1.7919 | 2.6635 | 2.6649 | 1.3298 | 3.6723 | 1.0869 | 2.9349 | 2.1090 | 4.5439 | 2.0967 | 3.9289 | C4 | 1.7919 | 2.6635 | 2.6649 | 3.6723 | 1.3298 | 2.9349 | 1.0869 | 4.5439 | 2.1090 | 3.9289 | 2.0967 | C5 | 2.7079 | 2.9189 | 1.3298 | 3.6723 | 4.3970 | 2.1451 | 4.1067 | 1.0850 | 5.2826 | 1.0857 | 4.4040 | C6 | 2.7079 | 2.9189 | 3.6723 | 1.3298 | 4.3970 | 4.1067 | 2.1451 | 5.2826 | 1.0850 | 4.4040 | 1.0857 | H7 | 2.4631 | 3.6306 | 1.0869 | 2.9349 | 2.1451 | 4.1067 | 2.7890 | 2.5160 | 4.8254 | 3.0953 | 4.5974 | H8 | 2.4631 | 3.6306 | 2.9349 | 1.0869 | 4.1067 | 2.1451 | 2.7890 | 4.8254 | 2.5160 | 4.5974 | 3.0953 | H9 | 3.7277 | 3.9973 | 2.1090 | 4.5439 | 1.0850 | 5.2826 | 2.5160 | 4.8254 | 6.0789 | 1.8656 | 5.3539 | H10 | 3.7277 | 3.9973 | 4.5439 | 2.1090 | 5.2826 | 1.0850 | 4.8254 | 2.5160 | 6.0789 | 5.3539 | 1.8656 | H11 | 2.8287 | 2.4522 | 2.0967 | 3.9289 | 1.0857 | 4.4040 | 3.0953 | 4.5974 | 1.8656 | 5.3539 | 4.1429 | H12 | 2.8287 | 2.4522 | 3.9289 | 2.0967 | 4.4040 | 1.0857 | 4.5974 | 3.0953 | 5.3539 | 1.8656 | 4.1429 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | C3 | C5 | 119.590 | S1 | C3 | H7 | 115.461 | |
| S1 | C4 | C6 | 119.590 | S1 | C4 | H8 | 115.461 | |
| O2 | S1 | C3 | 107.363 | O2 | S1 | C4 | 107.363 | |
| C3 | S1 | C4 | 96.075 | C3 | C5 | H9 | 121.374 | |
| C3 | C5 | H11 | 120.121 | C4 | C6 | H10 | 121.374 | |
| C4 | C6 | H12 | 120.121 | C5 | C3 | H7 | 124.848 | |
| C6 | C4 | H8 | 124.848 | H9 | C5 | H11 | 118.504 | |
| H10 | C6 | H12 | 118.504 |