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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -643.512870 |
| Energy at 298.15K | -643.520796 |
| HF Energy | -642.464886 |
| Nuclear repulsion energy | 278.479316 |
| 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' | 3581 | 3391 | 42.70 | |||
| 2 | A' | 3229 | 3058 | 0.05 | |||
| 3 | A' | 3115 | 2951 | 0.28 | |||
| 4 | A' | 1684 | 1595 | 58.07 | |||
| 5 | A' | 1496 | 1417 | 8.78 | |||
| 6 | A' | 1416 | 1341 | 26.36 | |||
| 7 | A' | 1179 | 1117 | 200.71 | |||
| 8 | A' | 1032 | 977 | 27.52 | |||
| 9 | A' | 917 | 868 | 133.15 | |||
| 10 | A' | 763 | 722 | 9.32 | |||
| 11 | A' | 700 | 663 | 275.44 | |||
| 12 | A' | 513 | 485 | 49.58 | |||
| 13 | A' | 483 | 458 | 13.44 | |||
| 14 | A' | 306 | 290 | 4.58 | |||
| 15 | A" | 3696 | 3501 | 50.44 | |||
| 16 | A" | 3241 | 3069 | 0.14 | |||
| 17 | A" | 1494 | 1415 | 2.40 | |||
| 18 | A" | 1407 | 1333 | 266.96 | |||
| 19 | A" | 1143 | 1082 | 1.14 | |||
| 20 | A" | 1013 | 959 | 1.39 | |||
| 21 | A" | 414 | 392 | 0.04 | |||
| 22 | A" | 342 | 324 | 3.40 | |||
| 23 | A" | 244 | 231 | 1.14 | |||
| 24 | A" | 187 | 177 | 42.07 |
| A | B | C |
|---|---|---|
| 0.15732 | 0.14692 | 0.14391 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.661 | -0.056 | 0.000 |
| S2 | 0.110 | -0.137 | 0.000 |
| N3 | 0.528 | 1.481 | 0.000 |
| O4 | 0.528 | -0.695 | 1.272 |
| O5 | 0.528 | -0.695 | -1.272 |
| H6 | -2.028 | -1.082 | 0.000 |
| H7 | -1.990 | 0.465 | 0.896 |
| H8 | -1.990 | 0.465 | -0.896 |
| H9 | 1.039 | 1.722 | 0.838 |
| H10 | 1.039 | 1.722 | -0.838 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7733 | 2.6746 | 2.6111 | 2.6111 | 1.0893 | 1.0876 | 1.0876 | 3.3404 | 3.3404 | S2 | 1.7733 | 1.6707 | 1.4504 | 1.4504 | 2.3378 | 2.3611 | 2.3611 | 2.2409 | 2.2409 | N3 | 2.6746 | 1.6707 | 2.5204 | 2.5204 | 3.6192 | 2.8586 | 2.8586 | 1.0113 | 1.0113 | O4 | 2.6111 | 1.4504 | 2.5204 | 2.5436 | 2.8809 | 2.7971 | 3.5191 | 2.5085 | 3.2492 | O5 | 2.6111 | 1.4504 | 2.5204 | 2.5436 | 2.8809 | 3.5191 | 2.7971 | 3.2492 | 2.5085 | H6 | 1.0893 | 2.3378 | 3.6192 | 2.8809 | 2.8809 | 1.7882 | 1.7882 | 4.2395 | 4.2395 | H7 | 1.0876 | 2.3611 | 2.8586 | 2.7971 | 3.5191 | 1.7882 | 1.7930 | 3.2799 | 3.7100 | H8 | 1.0876 | 2.3611 | 2.8586 | 3.5191 | 2.7971 | 1.7882 | 1.7930 | 3.7100 | 3.2799 | H9 | 3.3404 | 2.2409 | 1.0113 | 2.5085 | 3.2492 | 4.2395 | 3.2799 | 3.7100 | 1.6766 | H10 | 3.3404 | 2.2409 | 1.0113 | 3.2492 | 2.5085 | 4.2395 | 3.7100 | 3.2799 | 1.6766 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 101.856 | C1 | S2 | O4 | 107.767 | |
| C1 | S2 | O5 | 107.767 | S2 | C1 | H6 | 107.069 | |
| S2 | C1 | H7 | 108.863 | S2 | C1 | H8 | 108.863 | |
| S2 | N3 | H9 | 110.934 | S2 | N3 | H10 | 110.934 | |
| N3 | S2 | O4 | 107.507 | N3 | S2 | O5 | 107.507 | |
| O4 | S2 | O5 | 122.537 | H6 | C1 | H7 | 110.455 | |
| H6 | C1 | H8 | 110.455 | H7 | C1 | H8 | 111.026 | |
| H9 | N3 | H10 | 111.968 |