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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 | -628.143069 |
| Energy at 298.15K | -628.149314 |
| Nuclear repulsion energy | 289.614239 |
| 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' | 3348 | 3144 | 0.40 | |||
| 2 | A' | 3269 | 3070 | 4.36 | |||
| 3 | A' | 3234 | 3038 | 2.40 | |||
| 4 | A' | 1677 | 1575 | 3.03 | |||
| 5 | A' | 1444 | 1356 | 12.59 | |||
| 6 | A' | 1305 | 1226 | 0.59 | |||
| 7 | A' | 1103 | 1036 | 104.45 | |||
| 8 | A' | 1030 | 967 | 12.38 | |||
| 9 | A' | 1006 | 945 | 59.32 | |||
| 10 | A' | 952 | 894 | 19.88 | |||
| 11 | A' | 717 | 673 | 68.80 | |||
| 12 | A' | 657 | 617 | 8.02 | |||
| 13 | A' | 501 | 471 | 0.22 | |||
| 14 | A' | 308 | 289 | 2.06 | |||
| 15 | A' | 210 | 198 | 3.10 | |||
| 16 | A' | 96 | 90 | 0.70 | |||
| 17 | A" | 3347 | 3144 | 0.35 | |||
| 18 | A" | 3265 | 3066 | 2.39 | |||
| 19 | A" | 3234 | 3037 | 2.94 | |||
| 20 | A" | 1669 | 1567 | 8.09 | |||
| 21 | A" | 1440 | 1353 | 2.02 | |||
| 22 | A" | 1288 | 1209 | 7.19 | |||
| 23 | A" | 1018 | 956 | 0.00 | |||
| 24 | A" | 998 | 938 | 52.25 | |||
| 25 | A" | 950 | 892 | 6.48 | |||
| 26 | A" | 674 | 633 | 12.99 | |||
| 27 | A" | 571 | 537 | 6.64 | |||
| 28 | A" | 483 | 454 | 8.34 | |||
| 29 | A" | 256 | 240 | 8.48 | |||
| 30 | A" | 160 | 150 | 0.32 |
| A | B | C |
|---|---|---|
| 0.16563 | 0.07503 | 0.06624 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.594 | -0.505 | 0.000 |
| O2 | 1.280 | 0.848 | 0.000 |
| C3 | -0.615 | -0.491 | 1.319 |
| C4 | -0.615 | -0.491 | -1.319 |
| C5 | -0.615 | 0.514 | 2.198 |
| C6 | -0.615 | 0.514 | -2.198 |
| H7 | -1.263 | -1.357 | 1.374 |
| H8 | -1.263 | -1.357 | -1.374 |
| H9 | -1.312 | 0.529 | 3.023 |
| H10 | -1.312 | 0.529 | -3.023 |
| H11 | 0.081 | 1.334 | 2.081 |
| H12 | 0.081 | 1.334 | -2.081 |
| S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 1.5165 | 1.7899 | 1.7899 | 2.7081 | 2.7081 | 2.4627 | 2.4627 | 3.7204 | 3.7204 | 2.8240 | 2.8240 | O2 | 1.5165 | 2.6695 | 2.6695 | 2.9218 | 2.9218 | 3.6358 | 3.6358 | 3.9951 | 3.9951 | 2.4507 | 2.4507 | C3 | 1.7899 | 2.6695 | 2.6384 | 1.3354 | 3.6583 | 1.0831 | 2.9026 | 2.1044 | 4.5146 | 2.0964 | 3.9212 | C4 | 1.7899 | 2.6695 | 2.6384 | 3.6583 | 1.3354 | 2.9026 | 1.0831 | 4.5146 | 2.1044 | 3.9212 | 2.0964 | C5 | 2.7081 | 2.9218 | 1.3354 | 3.6583 | 4.3964 | 2.1452 | 4.0849 | 1.0798 | 5.2677 | 1.0816 | 4.4122 | C6 | 2.7081 | 2.9218 | 3.6583 | 1.3354 | 4.3964 | 4.0849 | 2.1452 | 5.2677 | 1.0798 | 4.4122 | 1.0816 | H7 | 2.4627 | 3.6358 | 1.0831 | 2.9026 | 2.1452 | 4.0849 | 2.7487 | 2.5058 | 4.7853 | 3.0900 | 4.5813 | H8 | 2.4627 | 3.6358 | 2.9026 | 1.0831 | 4.0849 | 2.1452 | 2.7487 | 4.7853 | 2.5058 | 4.5813 | 3.0900 | H9 | 3.7204 | 3.9951 | 2.1044 | 4.5146 | 1.0798 | 5.2677 | 2.5058 | 4.7853 | 6.0465 | 1.8642 | 5.3517 | H10 | 3.7204 | 3.9951 | 4.5146 | 2.1044 | 5.2677 | 1.0798 | 4.7853 | 2.5058 | 6.0465 | 5.3517 | 1.8642 | H11 | 2.8240 | 2.4507 | 2.0964 | 3.9212 | 1.0816 | 4.4122 | 3.0900 | 4.5813 | 1.8642 | 5.3517 | 4.1620 | H12 | 2.8240 | 2.4507 | 3.9212 | 2.0964 | 4.4122 | 1.0816 | 4.5813 | 3.0900 | 5.3517 | 1.8642 | 4.1620 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | C3 | C5 | 119.401 | S1 | C3 | H7 | 115.804 | |
| S1 | C4 | C6 | 119.401 | S1 | C4 | H8 | 115.804 | |
| O2 | S1 | C3 | 107.387 | O2 | S1 | C4 | 107.387 | |
| C3 | S1 | C4 | 94.957 | C3 | C5 | H9 | 120.859 | |
| C3 | C5 | H11 | 119.940 | C4 | C6 | H10 | 120.859 | |
| C4 | C6 | H12 | 119.940 | C5 | C3 | H7 | 124.669 | |
| C6 | C4 | H8 | 124.669 | H9 | C5 | H11 | 119.197 | |
| H10 | C6 | H12 | 119.197 |