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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 | -643.408758 |
| Energy at 298.15K | -643.416591 |
| HF Energy | -642.494345 |
| Nuclear repulsion energy | 275.924331 |
| 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' | 3555 | 3397 | 33.65 | |||
| 2 | A' | 3211 | 3067 | 0.50 | |||
| 3 | A' | 3102 | 2963 | 0.65 | |||
| 4 | A' | 1615 | 1543 | 39.72 | |||
| 5 | A' | 1479 | 1413 | 5.01 | |||
| 6 | A' | 1398 | 1336 | 7.52 | |||
| 7 | A' | 1131 | 1080 | 187.80 | |||
| 8 | A' | 1012 | 967 | 21.17 | |||
| 9 | A' | 905 | 865 | 103.68 | |||
| 10 | A' | 739 | 706 | 87.37 | |||
| 11 | A' | 721 | 689 | 146.88 | |||
| 12 | A' | 495 | 473 | 56.02 | |||
| 13 | A' | 465 | 444 | 17.57 | |||
| 14 | A' | 294 | 281 | 5.29 | |||
| 15 | A" | 3664 | 3500 | 42.22 | |||
| 16 | A" | 3219 | 3076 | 0.74 | |||
| 17 | A" | 1481 | 1415 | 1.33 | |||
| 18 | A" | 1349 | 1289 | 255.70 | |||
| 19 | A" | 1115 | 1065 | 6.28 | |||
| 20 | A" | 1002 | 957 | 0.26 | |||
| 21 | A" | 402 | 384 | 0.42 | |||
| 22 | A" | 333 | 318 | 2.78 | |||
| 23 | A" | 231 | 220 | 4.52 | |||
| 24 | A" | 182 | 174 | 40.99 |
| A | B | C |
|---|---|---|
| 0.15480 | 0.14376 | 0.14096 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.685 | -0.056 | 0.000 |
| S2 | 0.106 | -0.137 | 0.000 |
| N3 | 0.536 | 1.498 | 0.000 |
| O4 | 0.536 | -0.701 | 1.282 |
| O5 | 0.536 | -0.701 | -1.282 |
| H6 | -2.043 | -1.084 | 0.000 |
| H7 | -2.005 | 0.467 | 0.898 |
| H8 | -2.005 | 0.467 | -0.898 |
| H9 | 1.071 | 1.704 | 0.835 |
| H10 | 1.071 | 1.704 | -0.835 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7926 | 2.7109 | 2.6446 | 2.6446 | 1.0885 | 1.0872 | 1.0872 | 3.3751 | 3.3751 | S2 | 1.7926 | 1.6903 | 1.4655 | 1.4655 | 2.3479 | 2.3716 | 2.3716 | 2.2397 | 2.2397 | N3 | 2.7109 | 1.6903 | 2.5455 | 2.5455 | 3.6493 | 2.8855 | 2.8855 | 1.0129 | 1.0129 | O4 | 2.6446 | 1.4655 | 2.5455 | 2.5642 | 2.9052 | 2.8227 | 3.5459 | 2.5038 | 3.2483 | O5 | 2.6446 | 1.4655 | 2.5455 | 2.5642 | 2.9052 | 3.5459 | 2.8227 | 3.2483 | 2.5038 | H6 | 1.0885 | 2.3479 | 3.6493 | 2.9052 | 2.9052 | 1.7927 | 1.7927 | 4.2621 | 4.2621 | H7 | 1.0872 | 2.3716 | 2.8855 | 2.8227 | 3.5459 | 1.7927 | 1.7960 | 3.3159 | 3.7410 | H8 | 1.0872 | 2.3716 | 2.8855 | 3.5459 | 2.8227 | 1.7927 | 1.7960 | 3.7410 | 3.3159 | H9 | 3.3751 | 2.2397 | 1.0129 | 2.5038 | 3.2483 | 4.2621 | 3.3159 | 3.7410 | 1.6702 | H10 | 3.3751 | 2.2397 | 1.0129 | 3.2483 | 2.5038 | 4.2621 | 3.7410 | 3.3159 | 1.6702 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 102.180 | C1 | S2 | O4 | 108.103 | |
| C1 | S2 | O5 | 108.103 | S2 | C1 | H6 | 106.591 | |
| S2 | C1 | H7 | 108.379 | S2 | C1 | H8 | 108.379 | |
| S2 | N3 | H9 | 109.326 | S2 | N3 | H10 | 109.326 | |
| N3 | S2 | O4 | 107.317 | N3 | S2 | O5 | 107.317 | |
| O4 | S2 | O5 | 122.056 | H6 | C1 | H7 | 110.965 | |
| H6 | C1 | H8 | 110.965 | H7 | C1 | H8 | 111.374 | |
| H9 | N3 | H10 | 111.067 |