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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 | -643.488151 |
| Energy at 298.15K | -643.496069 |
| HF Energy | -642.496166 |
| Nuclear repulsion energy | 277.546501 |
| 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' | 3601 | 3363 | 41.37 | |||
| 2 | A' | 3240 | 3025 | 0.18 | |||
| 3 | A' | 3129 | 2922 | 0.13 | |||
| 4 | A' | 1624 | 1517 | 45.39 | |||
| 5 | A' | 1484 | 1386 | 5.43 | |||
| 6 | A' | 1409 | 1315 | 12.73 | |||
| 7 | A' | 1172 | 1095 | 209.97 | |||
| 8 | A' | 1021 | 953 | 27.07 | |||
| 9 | A' | 914 | 854 | 118.34 | |||
| 10 | A' | 753 | 703 | 11.12 | |||
| 11 | A' | 727 | 679 | 233.72 | |||
| 12 | A' | 512 | 478 | 62.50 | |||
| 13 | A' | 480 | 448 | 18.99 | |||
| 14 | A' | 299 | 280 | 5.32 | |||
| 15 | A" | 3709 | 3463 | 48.86 | |||
| 16 | A" | 3249 | 3033 | 0.37 | |||
| 17 | A" | 1487 | 1388 | 0.55 | |||
| 18 | A" | 1391 | 1299 | 305.72 | |||
| 19 | A" | 1127 | 1052 | 3.55 | |||
| 20 | A" | 1009 | 942 | 0.48 | |||
| 21 | A" | 411 | 384 | 0.52 | |||
| 22 | A" | 341 | 319 | 2.94 | |||
| 23 | A" | 235 | 219 | 4.73 | |||
| 24 | A" | 187 | 175 | 39.84 |
| A | B | C |
|---|---|---|
| 0.15705 | 0.14518 | 0.14246 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.678 | -0.063 | 0.000 |
| S2 | 0.106 | -0.135 | 0.000 |
| N3 | 0.534 | 1.490 | 0.000 |
| O4 | 0.534 | -0.695 | 1.272 |
| O5 | 0.534 | -0.695 | -1.272 |
| H6 | -2.029 | -1.090 | 0.000 |
| H7 | -2.000 | 0.457 | 0.896 |
| H8 | -2.000 | 0.457 | -0.896 |
| H9 | 1.060 | 1.703 | 0.835 |
| H10 | 1.060 | 1.703 | -0.835 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7847 | 2.7024 | 2.6288 | 2.6288 | 1.0859 | 1.0846 | 1.0846 | 3.3635 | 3.3635 | S2 | 1.7847 | 1.6804 | 1.4546 | 1.4546 | 2.3387 | 2.3633 | 2.3633 | 2.2334 | 2.2334 | N3 | 2.7024 | 1.6804 | 2.5286 | 2.5286 | 3.6369 | 2.8792 | 2.8792 | 1.0097 | 1.0097 | O4 | 2.6288 | 1.4546 | 2.5286 | 2.5440 | 2.8886 | 2.8089 | 3.5282 | 2.4945 | 3.2357 | O5 | 2.6288 | 1.4546 | 2.5286 | 2.5440 | 2.8886 | 3.5282 | 2.8089 | 3.2357 | 2.4945 | H6 | 1.0859 | 2.3387 | 3.6369 | 2.8886 | 2.8886 | 1.7881 | 1.7881 | 4.2481 | 4.2481 | H7 | 1.0846 | 2.3633 | 2.8792 | 2.8089 | 3.5282 | 1.7881 | 1.7917 | 3.3048 | 3.7300 | H8 | 1.0846 | 2.3633 | 2.8792 | 3.5282 | 2.8089 | 1.7881 | 1.7917 | 3.7300 | 3.3048 | H9 | 3.3635 | 2.2334 | 1.0097 | 2.4945 | 3.2357 | 4.2481 | 3.3048 | 3.7300 | 1.6696 | H10 | 3.3635 | 2.2334 | 1.0097 | 3.2357 | 2.4945 | 4.2481 | 3.7300 | 3.3048 | 1.6696 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 102.457 | C1 | S2 | O4 | 108.059 | |
| C1 | S2 | O5 | 108.059 | S2 | C1 | H6 | 106.563 | |
| S2 | C1 | H7 | 108.424 | S2 | C1 | H8 | 108.424 | |
| S2 | N3 | H9 | 109.718 | S2 | N3 | H10 | 109.718 | |
| N3 | S2 | O4 | 107.305 | N3 | S2 | O5 | 107.305 | |
| O4 | S2 | O5 | 121.963 | H6 | C1 | H7 | 110.932 | |
| H6 | C1 | H8 | 110.932 | H7 | C1 | H8 | 111.382 | |
| H9 | N3 | H10 | 111.543 |