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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 | -643.260106 |
| Energy at 298.15K | -643.267882 |
| HF Energy | -642.384251 |
| Nuclear repulsion energy | 276.263213 |
| 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' | 3494 | 3392 | ||||
| 2 | A' | 3196 | 3103 | ||||
| 3 | A' | 3093 | 3002 | ||||
| 4 | A' | 1648 | 1600 | ||||
| 5 | A' | 1498 | 1454 | ||||
| 6 | A' | 1414 | 1372 | ||||
| 7 | A' | 1155 | 1121 | ||||
| 8 | A' | 1031 | 1001 | ||||
| 9 | A' | 932 | 905 | ||||
| 10 | A' | 759 | 737 | ||||
| 11 | A' | 720 | 699 | ||||
| 12 | A' | 499 | 485 | ||||
| 13 | A' | 475 | 461 | ||||
| 14 | A' | 295 | 286 | ||||
| 15 | A" | 3604 | 3498 | ||||
| 16 | A" | 3205 | 3111 | ||||
| 17 | A" | 1499 | 1455 | ||||
| 18 | A" | 1381 | 1341 | ||||
| 19 | A" | 1136 | 1103 | ||||
| 20 | A" | 1017 | 987 | ||||
| 21 | A" | 398 | 386 | ||||
| 22 | A" | 327 | 317 | ||||
| 23 | A" | 234 | 227 | ||||
| 24 | A" | 153 | 149 |
| A | B | C |
|---|---|---|
| 0.15485 | 0.14462 | 0.14175 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.672 | -0.054 | 0.000 |
| S2 | 0.106 | -0.136 | 0.000 |
| N3 | 0.531 | 1.498 | 0.000 |
| O4 | 0.531 | -0.703 | 1.282 |
| O5 | 0.531 | -0.703 | -1.282 |
| H6 | -2.042 | -1.085 | 0.000 |
| H7 | -2.002 | 0.470 | 0.900 |
| H8 | -2.002 | 0.470 | -0.900 |
| H9 | 1.077 | 1.700 | 0.839 |
| H10 | 1.077 | 1.700 | -0.839 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7802 | 2.6953 | 2.6303 | 2.6303 | 1.0946 | 1.0931 | 1.0931 | 3.3678 | 3.3678 | S2 | 1.7802 | 1.6880 | 1.4648 | 1.4648 | 2.3487 | 2.3712 | 2.3712 | 2.2400 | 2.2400 | N3 | 2.6953 | 1.6880 | 2.5471 | 2.5471 | 3.6458 | 2.8781 | 2.8781 | 1.0213 | 1.0213 | O4 | 2.6303 | 1.4648 | 2.5471 | 2.5636 | 2.9001 | 2.8177 | 3.5434 | 2.5042 | 3.2516 | O5 | 2.6303 | 1.4648 | 2.5471 | 2.5636 | 2.9001 | 3.5434 | 2.8177 | 3.2516 | 2.5042 | H6 | 1.0946 | 2.3487 | 3.6458 | 2.9001 | 2.9001 | 1.7973 | 1.7973 | 4.2651 | 4.2651 | H7 | 1.0931 | 2.3712 | 2.8781 | 2.8177 | 3.5434 | 1.7973 | 1.8007 | 3.3163 | 3.7443 | H8 | 1.0931 | 2.3712 | 2.8781 | 3.5434 | 2.8177 | 1.7973 | 1.8007 | 3.7443 | 3.3163 | H9 | 3.3678 | 2.2400 | 1.0213 | 2.5042 | 3.2516 | 4.2651 | 3.3163 | 3.7443 | 1.6781 | H10 | 3.3678 | 2.2400 | 1.0213 | 3.2516 | 2.5042 | 4.2651 | 3.7443 | 3.3163 | 1.6781 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 101.968 | C1 | S2 | O4 | 107.906 | |
| C1 | S2 | O5 | 107.906 | S2 | C1 | H6 | 107.148 | |
| S2 | C1 | H7 | 108.863 | S2 | C1 | H8 | 108.863 | |
| S2 | N3 | H9 | 109.050 | S2 | N3 | H10 | 109.050 | |
| N3 | S2 | O4 | 107.573 | N3 | S2 | O5 | 107.573 | |
| O4 | S2 | O5 | 122.106 | H6 | C1 | H7 | 110.481 | |
| H6 | C1 | H8 | 110.481 | H7 | C1 | H8 | 110.900 | |
| H9 | N3 | H10 | 110.475 |