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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 | -240.002959 |
| Energy at 298.15K | -240.008857 |
| Nuclear repulsion energy | 185.798663 |
| 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' | 3267 | 3146 | 1.02 | |||
| 2 | A' | 3220 | 3101 | 8.89 | |||
| 3 | A' | 3136 | 3020 | 6.31 | |||
| 4 | A' | 1608 | 1549 | 7.79 | |||
| 5 | A' | 1423 | 1370 | 25.28 | |||
| 6 | A' | 1280 | 1233 | 6.18 | |||
| 7 | A' | 1019 | 981 | 3.85 | |||
| 8 | A' | 1000 | 964 | 92.45 | |||
| 9 | A' | 884 | 852 | 13.90 | |||
| 10 | A' | 822 | 792 | 40.43 | |||
| 11 | A' | 677 | 652 | 79.05 | |||
| 12 | A' | 572 | 551 | 2.43 | |||
| 13 | A' | 471 | 454 | 1.26 | |||
| 14 | A' | 283 | 272 | 7.91 | |||
| 15 | A' | 208 | 200 | 4.33 | |||
| 16 | A' | 94 | 90 | 1.37 | |||
| 17 | A" | 3266 | 3146 | 3.06 | |||
| 18 | A" | 3218 | 3100 | 8.23 | |||
| 19 | A" | 3135 | 3020 | 8.99 | |||
| 20 | A" | 1599 | 1540 | 23.66 | |||
| 21 | A" | 1419 | 1366 | 0.43 | |||
| 22 | A" | 1265 | 1218 | 27.55 | |||
| 23 | A" | 1008 | 971 | 2.09 | |||
| 24 | A" | 989 | 953 | 78.98 | |||
| 25 | A" | 873 | 841 | 2.21 | |||
| 26 | A" | 584 | 563 | 23.54 | |||
| 27 | A" | 573 | 552 | 1.25 | |||
| 28 | A" | 448 | 432 | 3.89 | |||
| 29 | A" | 259 | 250 | 16.67 | |||
| 30 | A" | 153 | 147 | 0.46 |
| A | B | C |
|---|---|---|
| 0.14533 | 0.07070 | 0.06484 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.612 | -0.623 | 0.000 |
| O2 | 1.326 | 0.899 | 0.000 |
| C3 | -0.640 | -0.509 | 1.408 |
| C4 | -0.640 | -0.509 | -1.408 |
| C5 | -0.640 | 0.616 | 2.170 |
| C6 | -0.640 | 0.616 | -2.170 |
| H7 | -1.246 | -1.407 | 1.558 |
| H8 | -1.246 | -1.407 | -1.558 |
| H9 | -1.320 | 0.724 | 3.018 |
| H10 | -1.320 | 0.724 | -3.018 |
| H11 | 0.046 | 1.433 | 1.919 |
| H12 | 0.046 | 1.433 | -1.919 |
| S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 1.6811 | 1.8877 | 1.8877 | 2.7947 | 2.7947 | 2.5483 | 2.5483 | 3.8287 | 3.8287 | 2.8689 | 2.8689 | O2 | 1.6811 | 2.7981 | 2.7981 | 2.9413 | 2.9413 | 3.7891 | 3.7891 | 4.0178 | 4.0178 | 2.3676 | 2.3676 | C3 | 1.8877 | 2.7981 | 2.8158 | 1.3586 | 3.7502 | 1.0932 | 3.1576 | 2.1392 | 4.6448 | 2.1222 | 3.9128 | C4 | 1.8877 | 2.7981 | 2.8158 | 3.7502 | 1.3586 | 3.1576 | 1.0932 | 4.6448 | 2.1392 | 3.9128 | 2.1222 | C5 | 2.7947 | 2.9413 | 1.3586 | 3.7502 | 4.3390 | 2.1982 | 4.2842 | 1.0931 | 5.2335 | 1.0958 | 4.2252 | C6 | 2.7947 | 2.9413 | 3.7502 | 1.3586 | 4.3390 | 4.2842 | 2.1982 | 5.2335 | 1.0931 | 4.2252 | 1.0958 | H7 | 2.5483 | 3.7891 | 1.0932 | 3.1576 | 2.1982 | 4.2842 | 3.1164 | 2.5839 | 5.0487 | 3.1405 | 4.6715 | H8 | 2.5483 | 3.7891 | 3.1576 | 1.0932 | 4.2842 | 2.1982 | 3.1164 | 5.0487 | 2.5839 | 4.6715 | 3.1405 | H9 | 3.8287 | 4.0178 | 2.1392 | 4.6448 | 1.0931 | 5.2335 | 2.5839 | 5.0487 | 6.0369 | 1.8916 | 5.1716 | H10 | 3.8287 | 4.0178 | 4.6448 | 2.1392 | 5.2335 | 1.0931 | 5.0487 | 2.5839 | 6.0369 | 5.1716 | 1.8916 | H11 | 2.8689 | 2.3676 | 2.1222 | 3.9128 | 1.0958 | 4.2252 | 3.1405 | 4.6715 | 1.8916 | 5.1716 | 3.8376 | H12 | 2.8689 | 2.3676 | 3.9128 | 2.1222 | 4.2252 | 1.0958 | 4.6715 | 3.1405 | 5.1716 | 1.8916 | 3.8376 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | C3 | C5 | 117.910 | S1 | C3 | H7 | 114.863 | |
| S1 | C4 | C6 | 117.910 | S1 | C4 | H8 | 114.863 | |
| O2 | S1 | C3 | 103.113 | O2 | S1 | C4 | 103.113 | |
| C3 | S1 | C4 | 96.459 | C3 | C5 | H9 | 121.124 | |
| C3 | C5 | H11 | 119.291 | C4 | C6 | H10 | 121.124 | |
| C4 | C6 | H12 | 119.291 | C5 | C3 | H7 | 127.078 | |
| C6 | C4 | H8 | 127.078 | H9 | C5 | H11 | 119.581 | |
| H10 | C6 | H12 | 119.581 |