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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 | -642.672232 |
| Energy at 298.15K | -642.679290 |
| HF Energy | -642.134090 |
| Nuclear repulsion energy | 258.165387 |
| 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' | 3466 | 3345 | 38.20 | |||
| 2 | A' | 3231 | 3119 | 0.09 | |||
| 3 | A' | 3073 | 2967 | 1.69 | |||
| 4 | A' | 1621 | 1565 | 40.45 | |||
| 5 | A' | 1474 | 1423 | 12.02 | |||
| 6 | A' | 1404 | 1355 | 1.21 | |||
| 7 | A' | 1058 | 1022 | 29.45 | |||
| 8 | A' | 902 | 871 | 205.04 | |||
| 9 | A' | 835 | 806 | 80.92 | |||
| 10 | A' | 631 | 609 | 32.48 | |||
| 11 | A' | 536 | 518 | 210.86 | |||
| 12 | A' | 392 | 379 | 44.32 | |||
| 13 | A' | 355 | 342 | 24.26 | |||
| 14 | A' | 240 | 232 | 2.77 | |||
| 15 | A" | 3623 | 3497 | 47.34 | |||
| 16 | A" | 3241 | 3129 | 0.12 | |||
| 17 | A" | 1484 | 1432 | 10.33 | |||
| 18 | A" | 1156 | 1116 | 101.14 | |||
| 19 | A" | 1037 | 1001 | 8.66 | |||
| 20 | A" | 980 | 946 | 81.11 | |||
| 21 | A" | 317 | 306 | 0.91 | |||
| 22 | A" | 270 | 261 | 8.63 | |||
| 23 | A" | 195 | 189 | 0.26 | |||
| 24 | A" | 170 | 164 | 51.65 |
| A | B | C |
|---|---|---|
| 0.13227 | 0.12829 | 0.12367 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.560 | 1.685 | 0.000 |
| S2 | -0.108 | -0.137 | 0.000 |
| N3 | 1.688 | -0.078 | 0.000 |
| O4 | -0.560 | -0.771 | 1.403 |
| O5 | -0.560 | -0.771 | -1.403 |
| H6 | -1.657 | 1.720 | 0.000 |
| H7 | -0.126 | 2.111 | 0.912 |
| H8 | -0.126 | 2.111 | -0.912 |
| H9 | 2.065 | -0.485 | 0.866 |
| H10 | 2.065 | -0.485 | -0.866 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.8780 | 2.8573 | 2.8291 | 2.8291 | 1.0979 | 1.0963 | 1.0963 | 3.5141 | 3.5141 | S2 | 1.8780 | 1.7968 | 1.6048 | 1.6048 | 2.4187 | 2.4267 | 2.4267 | 2.3642 | 2.3642 | N3 | 2.8573 | 1.7968 | 2.7393 | 2.7393 | 3.7979 | 2.9861 | 2.9861 | 1.0279 | 1.0279 | O4 | 2.8291 | 1.6048 | 2.7393 | 2.8064 | 3.0623 | 2.9561 | 3.7227 | 2.6945 | 3.4812 | O5 | 2.8291 | 1.6048 | 2.7393 | 2.8064 | 3.0623 | 3.7227 | 2.9561 | 3.4812 | 2.6945 | H6 | 1.0979 | 2.4187 | 3.7979 | 3.0623 | 3.0623 | 1.8250 | 1.8250 | 4.4117 | 4.4117 | H7 | 1.0963 | 2.4267 | 2.9861 | 2.9561 | 3.7227 | 1.8250 | 1.8244 | 3.3974 | 3.8341 | H8 | 1.0963 | 2.4267 | 2.9861 | 3.7227 | 2.9561 | 1.8250 | 1.8244 | 3.8341 | 3.3974 | H9 | 3.5141 | 2.3642 | 1.0279 | 2.6945 | 3.4812 | 4.4117 | 3.3974 | 3.8341 | 1.7312 | H10 | 3.5141 | 2.3642 | 1.0279 | 3.4812 | 2.6945 | 4.4117 | 3.8341 | 3.3974 | 1.7312 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 102.048 | C1 | S2 | O4 | 108.389 | |
| C1 | S2 | O5 | 108.389 | S2 | C1 | H6 | 105.725 | |
| S2 | C1 | H7 | 106.362 | S2 | C1 | H8 | 106.362 | |
| S2 | N3 | H9 | 110.677 | S2 | N3 | H10 | 110.677 | |
| N3 | S2 | O4 | 107.145 | N3 | S2 | O5 | 107.145 | |
| O4 | S2 | O5 | 121.938 | H6 | C1 | H7 | 112.556 | |
| H6 | C1 | H8 | 112.556 | H7 | C1 | H8 | 112.621 | |
| H9 | N3 | H10 | 114.725 |