| |
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 | -643.553891 |
| Energy at 298.15K | -643.561777 |
| HF Energy | -642.476046 |
| Nuclear repulsion energy | 278.498210 |
| 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' | 3571 | 3387 | 43.51 | |||
| 2 | A' | 3233 | 3066 | 0.04 | |||
| 3 | A' | 3118 | 2958 | 0.16 | |||
| 4 | A' | 1608 | 1525 | 47.77 | |||
| 5 | A' | 1473 | 1397 | 7.02 | |||
| 6 | A' | 1394 | 1322 | 20.22 | |||
| 7 | A' | 1178 | 1117 | 194.18 | |||
| 8 | A' | 1012 | 960 | 27.19 | |||
| 9 | A' | 905 | 858 | 126.27 | |||
| 10 | A' | 761 | 721 | 8.46 | |||
| 11 | A' | 701 | 665 | 247.18 | |||
| 12 | A' | 512 | 485 | 50.51 | |||
| 13 | A' | 483 | 458 | 13.68 | |||
| 14 | A' | 307 | 291 | 4.63 | |||
| 15 | A" | 3682 | 3493 | 51.78 | |||
| 16 | A" | 3243 | 3076 | 0.14 | |||
| 17 | A" | 1469 | 1394 | 0.60 | |||
| 18 | A" | 1404 | 1332 | 257.14 | |||
| 19 | A" | 1102 | 1045 | 0.90 | |||
| 20 | A" | 991 | 940 | 1.17 | |||
| 21 | A" | 410 | 389 | 0.04 | |||
| 22 | A" | 338 | 321 | 2.32 | |||
| 23 | A" | 246 | 233 | 0.99 | |||
| 24 | A" | 166 | 157 | 41.54 |
| A | B | C |
|---|---|---|
| 0.15731 | 0.14697 | 0.14398 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.661 | -0.054 | 0.000 |
| S2 | 0.110 | -0.137 | 0.000 |
| N3 | 0.526 | 1.483 | 0.000 |
| O4 | 0.526 | -0.695 | 1.272 |
| O5 | 0.526 | -0.695 | -1.272 |
| H6 | -2.026 | -1.081 | 0.000 |
| H7 | -1.987 | 0.468 | 0.898 |
| H8 | -1.987 | 0.468 | -0.898 |
| H9 | 1.055 | 1.704 | 0.836 |
| H10 | 1.055 | 1.704 | -0.836 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7729 | 2.6736 | 2.6103 | 2.6103 | 1.0900 | 1.0885 | 1.0885 | 3.3415 | 3.3415 | S2 | 1.7729 | 1.6733 | 1.4499 | 1.4499 | 2.3348 | 2.3598 | 2.3598 | 2.2321 | 2.2321 | N3 | 2.6736 | 1.6733 | 2.5229 | 2.5229 | 3.6179 | 2.8556 | 2.8556 | 1.0133 | 1.0133 | O4 | 2.6103 | 1.4499 | 2.5229 | 2.5435 | 2.8773 | 2.7942 | 3.5181 | 2.4954 | 3.2371 | O5 | 2.6103 | 1.4499 | 2.5229 | 2.5435 | 2.8773 | 3.5181 | 2.7942 | 3.2371 | 2.4954 | H6 | 1.0900 | 2.3348 | 3.6179 | 2.8773 | 2.8773 | 1.7907 | 1.7907 | 4.2362 | 4.2362 | H7 | 1.0885 | 2.3598 | 2.8556 | 2.7942 | 3.5181 | 1.7907 | 1.7965 | 3.2839 | 3.7132 | H8 | 1.0885 | 2.3598 | 2.8556 | 3.5181 | 2.7942 | 1.7907 | 1.7965 | 3.7132 | 3.2839 | H9 | 3.3415 | 2.2321 | 1.0133 | 2.4954 | 3.2371 | 4.2362 | 3.2839 | 3.7132 | 1.6717 | H10 | 3.3415 | 2.2321 | 1.0133 | 3.2371 | 2.4954 | 4.2362 | 3.7132 | 3.2839 | 1.6717 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 101.713 | C1 | S2 | O4 | 107.760 | |
| C1 | S2 | O5 | 107.760 | S2 | C1 | H6 | 106.843 | |
| S2 | C1 | H7 | 108.748 | S2 | C1 | H8 | 108.748 | |
| S2 | N3 | H9 | 109.920 | S2 | N3 | H10 | 109.920 | |
| N3 | S2 | O4 | 107.540 | N3 | S2 | O5 | 107.540 | |
| O4 | S2 | O5 | 122.588 | H6 | C1 | H7 | 110.571 | |
| H6 | C1 | H8 | 110.571 | H7 | C1 | H8 | 111.225 | |
| H9 | N3 | H10 | 111.160 |